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

C42H24N2S2 — CID 167193517

IUPAC12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C42H24N2S2/c1-5-15-31-25(11-1)27-21-23-37-39(29-13-3-9-19-35(29)45-37)41(27)43(31)33-17-7-8-18-34(33)44-32-16-6-2-12-26(32)28-22-24-38-40(42(28)44)30-14-4-10-20-36(30)46-38/h1-24H
InChIKeyGAKWBGKGPFHQHB-UHFFFAOYSA-N
MW620.80 g/mol
LogP12.62
Rot. Bonds2

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

12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 167193517) has the molecular formula C42H24N2S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID167193517
Molecular FormulaC42H24N2S2
Molecular Weight620.80 g/mol
Exact Mass620.14
IUPAC Name12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C42H24N2S2/c1-5-15-31-25(11-1)27-21-23-37-39(29-13-3-9-19-35(29)45-37)41(27)43(31)33-17-7-8-18-34(33)44-32-16-6-2-12-26(32)28-22-24-38-40(42(28)44)30-14-4-10-20-36(30)46-38/h1-24H
InChIKeyGAKWBGKGPFHQHB-UHFFFAOYSA-N
XLogP12.62
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 167453883
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-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole
CID 139441699
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 142489542
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333571
3,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 142489595
23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465477

Frequently Asked Questions

What is the IUPAC name of 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 167193517) is 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is GAKWBGKGPFHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S2/c1-5-15-31-25(11-1)27-21-23-37-39(29-13-3-9-19-35(29)45-37)41(27)43(31)33-17-7-8-18-34(33)44-32-16-6-2-12-26(32)28-22-24-38-40(42(28)44)30-14-4-10-20-36(30)46-38/h1-24H.
What are the key properties of 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 620.80 g/mol, XLogP of 12.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 167193517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).