12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C42H26N2S — CID 167192765

IUPAC12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C42H26N2S/c1-5-16-36-31(12-1)32-13-2-6-17-37(32)43(36)30-11-9-10-28(26-30)27-20-22-29(23-21-27)44-38-18-7-3-14-33(38)34-24-25-40-41(42(34)44)35-15-4-8-19-39(35)45-40/h1-26H
InChIKeyGWDBQRMJAJARDC-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.92
Rot. Bonds3

About 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 167192765) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID167192765
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C42H26N2S/c1-5-16-36-31(12-1)32-13-2-6-17-37(32)43(36)30-11-9-10-28(26-30)27-20-22-29(23-21-27)44-38-18-7-3-14-33(38)34-24-25-40-41(42(34)44)35-15-4-8-19-39(35)45-40/h1-26H
InChIKeyGWDBQRMJAJARDC-UHFFFAOYSA-N
XLogP11.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
5-(3-dibenzothiophen-2-ylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504656
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-phenyl-5-[3-[8-[8-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-2-yl]phenyl]indolo[3,2-c]carbazole
CID 118041194
12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 171414705
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 167192765) is 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1cc(-c2ccc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is GWDBQRMJAJARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-5-16-36-31(12-1)32-13-2-6-17-37(32)43(36)30-11-9-10-28(26-30)27-20-22-29(23-21-27)44-38-18-7-3-14-33(38)34-24-25-40-41(42(34)44)35-15-4-8-19-39(35)45-40/h1-26H.
What are the key properties of 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 590.75 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 167192765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).