3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole

C53H34N4S — CID 129272237

IUPAC3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole
SMILESCN1C(c2ccccc2)=c2c(c3ccccc3n2-c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4sc5c(c4c3)-c3cccc4cccc-5c34)ccc21
InChIInChI=1S/C53H34N4S/c1-55-50(33-14-4-2-5-15-33)51-49(38-21-9-11-25-44(38)56(51)36-18-6-3-7-19-36)54-53(55)57-43-24-10-8-20-37(43)41-30-34(26-28-45(41)57)35-27-29-46-42(31-35)48-39-22-12-16-32-17-13-23-40(47(32)39)52(48)58-46/h2-31,53H,1H3
InChIKeyJVBZZDIAWWGEOU-UHFFFAOYSA-N
MW758.95 g/mol
LogP12.30
Rot. Bonds4

About 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole

3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole (PubChem CID 129272237) has the molecular formula C53H34N4S and a molecular weight of 758.95 g/mol. Its IUPAC name is 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole
PubChem CID129272237
Molecular FormulaC53H34N4S
Molecular Weight758.95 g/mol
Exact Mass758.25
IUPAC Name3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole
SMILESCN1C(c2ccccc2)=c2c(c3ccccc3n2-c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4sc5c(c4c3)-c3cccc4cccc-5c34)ccc21
InChIInChI=1S/C53H34N4S/c1-55-50(33-14-4-2-5-15-33)51-49(38-21-9-11-25-44(38)56(51)36-18-6-3-7-19-36)54-53(55)57-43-24-10-8-20-37(43)41-30-34(26-28-45(41)57)35-27-29-46-42(31-35)48-39-22-12-16-32-17-13-23-40(47(32)39)52(48)58-46/h2-31,53H,1H3
InChIKeyJVBZZDIAWWGEOU-UHFFFAOYSA-N
XLogP12.30
TPSA25.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602021
9-phenyl-3-[4-phenyl-6-(8-phenyldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 163512254
11,14-diphenyl-13-(9-phenylcarbazol-3-yl)-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122524487
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251
9-[4-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)-3,4-dihydrocarbazol-9-yl]phenyl]carbazole
CID 129272471
3-[4-(7-dibenzothiophen-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171445727
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 129292000
10,13-diphenyl-10,13-diazaoctacyclo[20.7.1.02,21.03,11.04,9.012,20.014,19.026,30]triaconta-1(29),2,4,6,8,11,14,16,18,20,22,24,26(30),27-tetradecaene;3-(9-phenylcarbazol-3-yl)-9-(10-thiahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15(23),16,18,20-undecaen-18-yl)carbazole;3-(9-phenylcarbazol-3-yl)-9-(10-thiahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(23),2(14),3(11),4,6,8,12,15,17,19,21-undecaen-20-yl)carbazole
CID 167631202
4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline
CID 129272234
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885
9-dibenzothiophen-2-yl-3-fluoranthen-8-ylcarbazole
CID 122434657
9-dibenzothiophen-2-yl-3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazole
CID 164756625

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole?
The IUPAC name of 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole (CID 129272237) is 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole.
What is the SMILES notation for 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole?
The canonical SMILES for 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole is CN1C(c2ccccc2)=c2c(c3ccccc3n2-c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4sc5c(c4c3)-c3cccc4cccc-5c34)ccc21.
What is the InChIKey of 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole?
The InChIKey is JVBZZDIAWWGEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4S/c1-55-50(33-14-4-2-5-15-33)51-49(38-21-9-11-25-44(38)56(51)36-18-6-3-7-19-36)54-53(55)57-43-24-10-8-20-37(43)41-30-34(26-28-45(41)57)35-27-29-46-42(31-35)48-39-22-12-16-32-17-13-23-40(47(32)39)52(48)58-46/h2-31,53H,1H3.
What are the key properties of 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole?
3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole has a molecular weight of 758.95 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-diphenyl-2-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)carbazol-9-yl]-2H-pyrimido[5,4-b]indole is sourced from PubChem (CID 129272237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).