11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene

C96H63N5S3 — CID 123581770

IUPAC11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
SMILESCC1(C)c2ccsc2-n2c3ccc(-c4ccc5c(c4)C4(C6=CC=C(c7cc8ncccc8c8c9c(sc78)C(C)(C)c7cccc8c%10cc(-c%11ccc%12c(c%11)c%11cccc%13c%11n%12-c%11c(sc%12ccc%14ncccc%14c%11%12)C%13(C)C)ccc%10n-9c78)CC6c6ccccc64)c4ccccc4-5)cc3c3cccc1c32
InChIInChI=1S/C96H63N5S3/c1-93(2)71-25-11-20-60-67-46-52(32-38-80(67)101(86(60)71)92-74(93)40-43-102-92)53-28-33-57-55-16-7-9-23-68(55)96(75(57)48-53)69-24-10-8-17-56(69)64-47-54(29-34-70(64)96)63-49-77-62(22-15-42-98-77)83-88-91(104-89(63)83)95(5,6)73-27-13-19-59-66-45-51(31-37-79(66)100(88)85(59)73)50-30-36-78-65(44-50)58-18-12-26-72-84(58)99(78)87-82-61-21-14-41-97-76(61)35-39-81(82)103-90(87)94(72,3)4/h7-46,48-49,64H,47H2,1-6H3
InChIKeyPKXYJAVEFSHRRG-UHFFFAOYSA-N
MW1382.80 g/mol
LogP25.64
Rot. Bonds3

About 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene

11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene (PubChem CID 123581770) has the molecular formula C96H63N5S3 and a molecular weight of 1382.80 g/mol. Its IUPAC name is 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene.

Molecular Properties

Compound Name11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
PubChem CID123581770
Molecular FormulaC96H63N5S3
Molecular Weight1382.80 g/mol
Exact Mass1381.42
IUPAC Name11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
SMILESCC1(C)c2ccsc2-n2c3ccc(-c4ccc5c(c4)C4(C6=CC=C(c7cc8ncccc8c8c9c(sc78)C(C)(C)c7cccc8c%10cc(-c%11ccc%12c(c%11)c%11cccc%13c%11n%12-c%11c(sc%12ccc%14ncccc%14c%11%12)C%13(C)C)ccc%10n-9c78)CC6c6ccccc64)c4ccccc4-5)cc3c3cccc1c32
InChIInChI=1S/C96H63N5S3/c1-93(2)71-25-11-20-60-67-46-52(32-38-80(67)101(86(60)71)92-74(93)40-43-102-92)53-28-33-57-55-16-7-9-23-68(55)96(75(57)48-53)69-24-10-8-17-56(69)64-47-54(29-34-70(64)96)63-49-77-62(22-15-42-98-77)83-88-91(104-89(63)83)95(5,6)73-27-13-19-59-66-45-51(31-37-79(66)100(88)85(59)73)50-30-36-78-65(44-50)58-18-12-26-72-84(58)99(78)87-82-61-21-14-41-97-76(61)35-39-81(82)103-90(87)94(72,3)4/h7-46,48-49,64H,47H2,1-6H3
InChIKeyPKXYJAVEFSHRRG-UHFFFAOYSA-N
XLogP25.64
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001382.80
LogP ≤ 525.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene with MolForge

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Related Compounds

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CID 159539756
9-(7,8-Dipyridin-2-yldibenzothiophen-2-yl)-3,6-bis(2-pyridin-2-ylphenyl)carbazole
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CID 57958288
8-(3,8,13-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[5-[6-[3-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzothiophen-2-yl]pyrido[3,2-b]indol-8-yl]-[1]benzothiolo[3,2-c]pyridine
CID 58099662
8-Carbazol-9-yl-6-[9-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridine
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9-[2,8-Bis(3,6-dipyridin-3-ylcarbazol-9-yl)dibenzothiophen-4-yl]-3,6-dipyridin-3-ylcarbazole
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4-[7-[5-(4-Butylphenyl)thiophen-2-yl]-9-(2-methylpropyl)-9-propylfluoren-2-yl]-3-thia-11-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
CID 60042947
23-(15,15-Dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
CID 71023395
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CID 87766447
9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole
CID 88961565
3-cyclohexa-1,3-dien-1-yl-N-(9,9-diphenylfluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-7-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazol-9-amine
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N-(9,9-dimethylfluoren-2-yl)-N,14,17-triphenyl-11-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-amine
CID 89609410

Frequently Asked Questions

What is the IUPAC name of 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
The IUPAC name of 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene (CID 123581770) is 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene.
What is the SMILES notation for 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
The canonical SMILES for 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene is CC1(C)c2ccsc2-n2c3ccc(-c4ccc5c(c4)C4(C6=CC=C(c7cc8ncccc8c8c9c(sc78)C(C)(C)c7cccc8c%10cc(-c%11ccc%12c(c%11)c%11cccc%13c%11n%12-c%11c(sc%12ccc%14ncccc%14c%11%12)C%13(C)C)ccc%10n-9c78)CC6c6ccccc64)c4ccccc4-5)cc3c3cccc1c32.
What is the InChIKey of 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
The InChIKey is PKXYJAVEFSHRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H63N5S3/c1-93(2)71-25-11-20-60-67-46-52(32-38-80(67)101(86(60)71)92-74(93)40-43-102-92)53-28-33-57-55-16-7-9-23-68(55)96(75(57)48-53)69-24-10-8-17-56(69)64-47-54(29-34-70(64)96)63-49-77-62(22-15-42-98-77)83-88-91(104-89(63)83)95(5,6)73-27-13-19-59-66-45-51(31-37-79(66)100(88)85(59)73)50-30-36-78-65(44-50)58-18-12-26-72-84(58)99(78)87-82-61-21-14-41-97-76(61)35-39-81(82)103-90(87)94(72,3)4/h7-46,48-49,64H,47H2,1-6H3.
What are the key properties of 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene?
11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene has a molecular weight of 1382.80 g/mol, XLogP of 25.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2'-(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene is sourced from PubChem (CID 123581770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).