15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile

C224H134FN11S5 — CID 157347169

IUPAC15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile
SMILESCc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.Fc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.N#Cc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.c1ccc(-c2cc(-n3c4ccc5c(c4c4c6ccccc6ccc43)Sc3ccccc3C53c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c4c4c6ccccc6ccc43)Sc3ccccc3C53c4ccccc4-c4ccccc43)nc3ncccc23)cc1
InChIInChI=1S/C51H31N3S.C48H28N4S.C42H24N2S.C42H27NS.C41H24FNS/c1-3-16-33(17-4-1)42-31-46(53-50(52-42)34-18-5-2-6-19-34)54-43-29-27-32-15-7-8-20-35(32)47(43)48-44(54)30-28-41-49(48)55-45-26-14-13-25-40(45)51(41)38-23-11-9-21-36(38)37-22-10-12-24-39(37)51;1-2-14-30(15-3-1)44-34-19-12-28-49-46(34)51-47(50-44)52-39-26-24-29-13-4-5-16-31(29)42(39)43-40(52)27-25-38-45(43)53-41-23-11-10-22-37(41)48(38)35-20-8-6-17-32(35)33-18-7-9-21-36(33)48;43-25-26-17-20-28(21-18-26)44-36-23-19-27-9-1-2-10-29(27)39(36)40-37(44)24-22-35-41(40)45-38-16-8-7-15-34(38)42(35)32-13-5-3-11-30(32)31-12-4-6-14-33(31)42;1-26-18-21-28(22-19-26)43-36-24-20-27-10-2-3-11-29(27)39(36)40-37(43)25-23-35-41(40)44-38-17-9-8-16-34(38)42(35)32-14-6-4-12-30(32)31-13-5-7-15-33(31)42;42-26-18-20-27(21-19-26)43-35-23-17-25-9-1-2-10-28(25)38(35)39-36(43)24-22-34-40(39)44-37-16-8-7-15-33(37)41(34)31-13-5-3-11-29(31)30-12-4-6-14-32(30)41/h1-31H;1-28H;1-24H;2-25H,1H3;1-24H
InChIKeyBHCKIDGQZLLGMM-UHFFFAOYSA-N
MW3158.95 g/mol
LogP57.27
Rot. Bonds8

About 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile

15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile (PubChem CID 157347169) has the molecular formula C224H134FN11S5 and a molecular weight of 3158.95 g/mol. Its IUPAC name is 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile.

Molecular Properties

Compound Name15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile
PubChem CID157347169
Molecular FormulaC224H134FN11S5
Molecular Weight3158.95 g/mol
Exact Mass3155.94
IUPAC Name15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile
SMILESCc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.Fc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.N#Cc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.c1ccc(-c2cc(-n3c4ccc5c(c4c4c6ccccc6ccc43)Sc3ccccc3C53c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c4c4c6ccccc6ccc43)Sc3ccccc3C53c4ccccc4-c4ccccc43)nc3ncccc23)cc1
InChIInChI=1S/C51H31N3S.C48H28N4S.C42H24N2S.C42H27NS.C41H24FNS/c1-3-16-33(17-4-1)42-31-46(53-50(52-42)34-18-5-2-6-19-34)54-43-29-27-32-15-7-8-20-35(32)47(43)48-44(54)30-28-41-49(48)55-45-26-14-13-25-40(45)51(41)38-23-11-9-21-36(38)37-22-10-12-24-39(37)51;1-2-14-30(15-3-1)44-34-19-12-28-49-46(34)51-47(50-44)52-39-26-24-29-13-4-5-16-31(29)42(39)43-40(52)27-25-38-45(43)53-41-23-11-10-22-37(41)48(38)35-20-8-6-17-32(35)33-18-7-9-21-36(33)48;43-25-26-17-20-28(21-18-26)44-36-23-19-27-9-1-2-10-29(27)39(36)40-37(44)24-22-35-41(40)45-38-16-8-7-15-34(38)42(35)32-13-5-3-11-30(32)31-12-4-6-14-33(31)42;1-26-18-21-28(22-19-26)43-36-24-20-27-10-2-3-11-29(27)39(36)40-37(43)25-23-35-41(40)44-38-17-9-8-16-34(38)42(35)32-14-6-4-12-30(32)31-13-5-7-15-33(31)42;42-26-18-20-27(21-19-26)43-35-23-17-25-9-1-2-10-28(25)38(35)39-36(43)24-22-34-40(39)44-37-16-8-7-15-33(37)41(34)31-13-5-3-11-29(31)30-12-4-6-14-32(30)41/h1-31H;1-28H;1-24H;2-25H,1H3;1-24H
InChIKeyBHCKIDGQZLLGMM-UHFFFAOYSA-N
XLogP57.27
TPSA112.89 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms241
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003158.95
LogP ≤ 557.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile?
The IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile (CID 157347169) is 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile.
What is the SMILES notation for 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile?
The canonical SMILES for 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile is Cc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.Fc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.N#Cc1ccc(-n2c3ccc4c(c3c3c5ccccc5ccc32)Sc2ccccc2C42c3ccccc3-c3ccccc32)cc1.c1ccc(-c2cc(-n3c4ccc5c(c4c4c6ccccc6ccc43)Sc3ccccc3C53c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c4c4c6ccccc6ccc43)Sc3ccccc3C53c4ccccc4-c4ccccc43)nc3ncccc23)cc1.
What is the InChIKey of 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile?
The InChIKey is BHCKIDGQZLLGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S.C48H28N4S.C42H24N2S.C42H27NS.C41H24FNS/c1-3-16-33(17-4-1)42-31-46(53-50(52-42)34-18-5-2-6-19-34)54-43-29-27-32-15-7-8-20-35(32)47(43)48-44(54)30-28-41-49(48)55-45-26-14-13-25-40(45)51(41)38-23-11-9-21-36(38)37-22-10-12-24-39(37)51;1-2-14-30(15-3-1)44-34-19-12-28-49-46(34)51-47(50-44)52-39-26-24-29-13-4-5-16-31(29)42(39)43-40(52)27-25-38-45(43)53-41-23-11-10-22-37(41)48(38)35-20-8-6-17-32(35)33-18-7-9-21-36(33)48;43-25-26-17-20-28(21-18-26)44-36-23-19-27-9-1-2-10-29(27)39(36)40-37(44)24-22-35-41(40)45-38-16-8-7-15-34(38)42(35)32-13-5-3-11-30(32)31-12-4-6-14-33(31)42;1-26-18-21-28(22-19-26)43-36-24-20-27-10-2-3-11-29(27)39(36)40-37(43)25-23-35-41(40)44-38-17-9-8-16-34(38)42(35)32-14-6-4-12-30(32)31-13-5-7-15-33(31)42;42-26-18-20-27(21-19-26)43-35-23-17-25-9-1-2-10-28(25)38(35)39-36(43)24-22-34-40(39)44-37-16-8-7-15-33(37)41(34)31-13-5-3-11-29(31)30-12-4-6-14-32(30)41/h1-31H;1-28H;1-24H;2-25H,1H3;1-24H.
What are the key properties of 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile?
15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile has a molecular weight of 3158.95 g/mol, XLogP of 57.27, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,6-diphenylpyrimidin-4-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-fluorophenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-methylphenyl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];15-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene];4-spiro[3-thia-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-10,9'-fluorene]-15-ylbenzonitrile is sourced from PubChem (CID 157347169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).