12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C42H28N2S — CID 126695508

IUPAC12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=c2c(n(-c3ccccc3-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)c3ccccc23)=CCC1
InChIInChI=1S/C42H28N2S/c1-6-19-36(44-38-21-8-2-15-30(38)31-16-3-9-22-39(31)44)29(14-1)27-12-11-13-28(26-27)43-37-20-7-4-17-32(37)34-24-25-35-33-18-5-10-23-40(33)45-42(35)41(34)43/h1-2,4-8,10-26H,3,9H2
InChIKeyPFNLRVQRROYQOH-UHFFFAOYSA-N
MW592.77 g/mol
LogP10.12
Rot. Bonds3

About 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 126695508) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID126695508
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=c2c(n(-c3ccccc3-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)c3ccccc23)=CCC1
InChIInChI=1S/C42H28N2S/c1-6-19-36(44-38-21-8-2-15-30(38)31-16-3-9-22-39(31)44)29(14-1)27-12-11-13-28(26-27)43-37-20-7-4-17-32(37)34-24-25-35-33-18-5-10-23-40(33)45-42(35)41(34)43/h1-2,4-8,10-26H,3,9H2
InChIKeyPFNLRVQRROYQOH-UHFFFAOYSA-N
XLogP10.12
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 ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
5,12-bis(3-dibenzothiophen-4-ylphenyl)indolo[3,2-c]carbazole
CID 172515282
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574
12-(3-dibenzothiophen-4-ylphenyl)-11-(3-ethylphenyl)indolo[2,3-a]carbazole
CID 118504650
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
12-[3-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(2-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701782
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-[3-[4-(12H-indeno[2,1-a]carbazol-11-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167337151
9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole;9-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]carbazole;9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole;9-[3-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158652173
3-dibenzothiophen-4-yl-9-[2-(10-phenylanthracen-9-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-(2,3,6,7-tetramethyl-10-phenylanthracen-9-yl)phenyl]carbazole
CID 158750427

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 126695508) is 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is C1=c2c(n(-c3ccccc3-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)c3ccccc23)=CCC1.
What is the InChIKey of 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is PFNLRVQRROYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c1-6-19-36(44-38-21-8-2-15-30(38)31-16-3-9-22-39(31)44)29(14-1)27-12-11-13-28(26-27)43-37-20-7-4-17-32(37)34-24-25-35-33-18-5-10-23-40(33)45-42(35)41(34)43/h1-2,4-8,10-26H,3,9H2.
What are the key properties of 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 592.77 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[2-(2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 126695508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).