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

C57H32N4S — CID 170668121

IUPAC2-(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
SMILESc1ccc(-c2nc(-n3c4cccc5c4c4c6c(cccc6c(-n6c7ccccc7c7ccccc76)cc43)C53c4ccccc4-c4ccccc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C57H32N4S/c1-2-16-33(17-3-1)53-55-54(39-22-8-13-31-49(39)62-55)59-56(58-53)61-46-30-15-27-43-51(46)52-48(61)32-47(60-44-28-11-6-20-36(44)37-21-7-12-29-45(37)60)38-23-14-26-42(50(38)52)57(43)40-24-9-4-18-34(40)35-19-5-10-25-41(35)57/h1-32H
InChIKeyKKPBSNUMRLVPAZ-UHFFFAOYSA-N
MW804.98 g/mol
LogP14.54
Rot. Bonds3

About 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

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 (PubChem CID 170668121) has the molecular formula C57H32N4S and a molecular weight of 804.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170668121
Molecular FormulaC57H32N4S
Molecular Weight804.98 g/mol
Exact Mass804.23
IUPAC Name2-(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
SMILESc1ccc(-c2nc(-n3c4cccc5c4c4c6c(cccc6c(-n6c7ccccc7c7ccccc76)cc43)C53c4ccccc4-c4ccccc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C57H32N4S/c1-2-16-33(17-3-1)53-55-54(39-22-8-13-31-49(39)62-55)59-56(58-53)61-46-30-15-27-43-51(46)52-48(61)32-47(60-44-28-11-6-20-36(44)37-21-7-12-29-45(37)60)38-23-14-26-42(50(38)52)57(43)40-24-9-4-18-34(40)35-19-5-10-25-41(35)57/h1-32H
InChIKeyKKPBSNUMRLVPAZ-UHFFFAOYSA-N
XLogP14.54
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271655
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-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 129207904
2-(3,3-dimethyl-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140918083
2-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163876771
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
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
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
16-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4cccc5c4c4c6c(cccc6c(-n6c7ccccc7c7ccccc76)cc43)C53c4ccccc4-c4ccccc43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is KKPBSNUMRLVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4S/c1-2-16-33(17-3-1)53-55-54(39-22-8-13-31-49(39)62-55)59-56(58-53)61-46-30-15-27-43-51(46)52-48(61)32-47(60-44-28-11-6-20-36(44)37-21-7-12-29-45(37)60)38-23-14-26-42(50(38)52)57(43)40-24-9-4-18-34(40)35-19-5-10-25-41(35)57/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 804.98 g/mol, XLogP of 14.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170668121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).