2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole

C43H30N2S — CID 126596957

IUPAC2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole
SMILESCc1cccc(N2c3ccccc3C3C=CCCC32)c1-c1ccc2c(c1)c1c3sc4ccccc4c3c#cc1n2-c1ccccc1
InChIInChI=1S/C43H30N2S/c1-27-12-11-20-38(45-35-18-8-5-15-30(35)31-16-6-9-19-36(31)45)41(27)28-22-24-37-34(26-28)42-39(44(37)29-13-3-2-4-14-29)25-23-33-32-17-7-10-21-40(32)46-43(33)42/h2-8,10-18,20-22,24,26,31,36H,9,19H2,1H3
InChIKeyNZKOBRARQBURSN-UHFFFAOYSA-N
MW606.79 g/mol
LogP11.68
Rot. Bonds3

About 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole

2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 126596957) has the molecular formula C43H30N2S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID126596957
Molecular FormulaC43H30N2S
Molecular Weight606.79 g/mol
Exact Mass606.21
IUPAC Name2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole
SMILESCc1cccc(N2c3ccccc3C3C=CCCC32)c1-c1ccc2c(c1)c1c3sc4ccccc4c3c#cc1n2-c1ccccc1
InChIInChI=1S/C43H30N2S/c1-27-12-11-20-38(45-35-18-8-5-15-30(35)31-16-6-9-19-36(31)45)41(27)28-22-24-37-34(26-28)42-39(44(37)29-13-3-2-4-14-29)25-23-33-32-17-7-10-21-40(32)46-43(33)42/h2-8,10-18,20-22,24,26,31,36H,9,19H2,1H3
InChIKeyNZKOBRARQBURSN-UHFFFAOYSA-N
XLogP11.68
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole
CID 155471699
3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 118485799
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline
CID 165023342
24-(4-phenylphenyl)-20-[4-[24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038210
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
5,9-diphenyl-3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 174252041
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile
CID 155017021
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
9-(3-phenylphenyl)-6-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,2,4a,9a-tetrahydrocarbazole
CID 166797350
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole (CID 126596957) is 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole is Cc1cccc(N2c3ccccc3C3C=CCCC32)c1-c1ccc2c(c1)c1c3sc4ccccc4c3c#cc1n2-c1ccccc1.
What is the InChIKey of 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is NZKOBRARQBURSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2S/c1-27-12-11-20-38(45-35-18-8-5-15-30(35)31-16-6-9-19-36(31)45)41(27)28-22-24-37-34(26-28)42-39(44(37)29-13-3-2-4-14-29)25-23-33-32-17-7-10-21-40(32)46-43(33)42/h2-8,10-18,20-22,24,26,31,36H,9,19H2,1H3.
What are the key properties of 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole?
2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 606.79 g/mol, XLogP of 11.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-6-methylphenyl]-5-phenyl-6,7-didehydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 126596957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).