11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole

C42H28N2S — CID 126695682

IUPAC11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole
SMILESC1=CC(c2cccc(-n3c4ccccc4c4ccccc43)c2)=C(n2c3ccccc3c3cc4sc5ccccc5c4cc32)CC1
InChIInChI=1S/C42H28N2S/c1-6-19-36(44-39-22-9-4-17-32(39)34-26-42-35(25-40(34)44)33-18-5-10-23-41(33)45-42)29(14-1)27-12-11-13-28(24-27)43-37-20-7-2-15-30(37)31-16-3-8-21-38(31)43/h1-5,7-18,20-26H,6,19H2
InChIKeyLTEMVOZLSUEUKZ-UHFFFAOYSA-N
MW592.77 g/mol
LogP11.98
Rot. Bonds3

About 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole

11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 126695682) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID126695682
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole
SMILESC1=CC(c2cccc(-n3c4ccccc4c4ccccc43)c2)=C(n2c3ccccc3c3cc4sc5ccccc5c4cc32)CC1
InChIInChI=1S/C42H28N2S/c1-6-19-36(44-39-22-9-4-17-32(39)34-26-42-35(25-40(34)44)33-18-5-10-23-41(33)45-42)29(14-1)27-12-11-13-28(24-27)43-37-20-7-2-15-30(37)31-16-3-8-21-38(31)43/h1-5,7-18,20-26H,6,19H2
InChIKeyLTEMVOZLSUEUKZ-UHFFFAOYSA-N
XLogP11.98
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193311
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
7-[3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193329
3-[3-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-9-[3-[3-(3-dibenzothiophen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 163777436
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
2-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-3-ylcarbazole
CID 118392029
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 167193260
11-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole;11-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole
CID 157341243
11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 145080082
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804
7-[3,5-bis(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 142356250

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole (CID 126695682) is 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole is C1=CC(c2cccc(-n3c4ccccc4c4ccccc43)c2)=C(n2c3ccccc3c3cc4sc5ccccc5c4cc32)CC1.
What is the InChIKey of 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is LTEMVOZLSUEUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c1-6-19-36(44-39-22-9-4-17-32(39)34-26-42-35(25-40(34)44)33-18-5-10-23-41(33)45-42)29(14-1)27-12-11-13-28(24-27)43-37-20-7-2-15-30(37)31-16-3-8-21-38(31)43/h1-5,7-18,20-26H,6,19H2.
What are the key properties of 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?
11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 592.77 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-carbazol-9-ylphenyl)cyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 126695682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).