2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C57H33N3S — CID 170668154

IUPAC2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C32c3cccc4ccc5c(c34)c3c2cccc3n5-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C57H33N3S/c1-4-14-34(15-5-1)38-26-29-43-41(32-38)42-33-39(35-16-6-2-7-17-35)27-30-44(42)57(43)45-22-12-20-36-28-31-48-52(50(36)45)51-46(57)23-13-24-47(51)60(48)56-58-53(37-18-8-3-9-19-37)55-54(59-56)40-21-10-11-25-49(40)61-55/h1-33H
InChIKeyYPDUJENRNUDJCU-UHFFFAOYSA-N
MW791.98 g/mol
LogP14.77
Rot. Bonds4

About 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170668154) has the molecular formula C57H33N3S and a molecular weight of 791.98 g/mol. Its IUPAC name is 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170668154
Molecular FormulaC57H33N3S
Molecular Weight791.98 g/mol
Exact Mass791.24
IUPAC Name2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C32c3cccc4ccc5c(c34)c3c2cccc3n5-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C57H33N3S/c1-4-14-34(15-5-1)38-26-29-43-41(32-38)42-33-39(35-16-6-2-7-17-35)27-30-44(42)57(43)45-22-12-20-36-28-31-48-52(50(36)45)51-46(57)23-13-24-47(51)60(48)56-58-53(37-18-8-3-9-19-37)55-54(59-56)40-21-10-11-25-49(40)61-55/h1-33H
InChIKeyYPDUJENRNUDJCU-UHFFFAOYSA-N
XLogP14.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.98
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(9-carbazol-9-ylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170668121
2-(18-naphthalen-2-yl-19-phenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaen-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167285302
15-phenyl-13-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-yl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371642
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
CID 170668131
9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
CID 163955672
18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335507
18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335601
4-naphthalen-2-yl-2-[14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147865952
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146271012

Frequently Asked Questions

What is the IUPAC name of 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 170668154) is 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C32c3cccc4ccc5c(c34)c3c2cccc3n5-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YPDUJENRNUDJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3S/c1-4-14-34(15-5-1)38-26-29-43-41(32-38)42-33-39(35-16-6-2-7-17-35)27-30-44(42)57(43)45-22-12-20-36-28-31-48-52(50(36)45)51-46(57)23-13-24-47(51)60(48)56-58-53(37-18-8-3-9-19-37)55-54(59-56)40-21-10-11-25-49(40)61-55/h1-33H.
What are the key properties of 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 791.98 g/mol, XLogP of 14.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',6'-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]-6-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170668154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).