2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile

C44H25N3S — CID 121337906

IUPAC2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3cc(-c4ccc5sc6ccc7ccccc7c6c5c4)ccc32)nc2ccccc12
InChIInChI=1S/C44H25N3S/c45-26-36-32-14-6-8-16-37(32)46-44(42(36)28-11-2-1-3-12-28)47-38-17-9-7-15-33(38)34-24-29(18-21-39(34)47)30-20-22-40-35(25-30)43-31-13-5-4-10-27(31)19-23-41(43)48-40/h1-25H
InChIKeyXTXZYKRGFDMSFR-UHFFFAOYSA-N
MW627.77 g/mol
LogP12.06
Rot. Bonds3

About 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile

2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile (PubChem CID 121337906) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile
PubChem CID121337906
Molecular FormulaC44H25N3S
Molecular Weight627.77 g/mol
Exact Mass627.18
IUPAC Name2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3cc(-c4ccc5sc6ccc7ccccc7c6c5c4)ccc32)nc2ccccc12
InChIInChI=1S/C44H25N3S/c45-26-36-32-14-6-8-16-37(32)46-44(42(36)28-11-2-1-3-12-28)47-38-17-9-7-15-33(38)34-24-29(18-21-39(34)47)30-20-22-40-35(25-30)43-31-13-5-4-10-27(31)19-23-41(43)48-40/h1-25H
InChIKeyXTXZYKRGFDMSFR-UHFFFAOYSA-N
XLogP12.06
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-2-[3-(7-phenylbenzo[g]carbazol-9-yl)carbazol-9-yl]quinoline-4-carbonitrile
CID 121337871
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)quinoline-3,4-dicarbonitrile
CID 121337939
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(3-phenylquinoxalin-2-yl)carbazole
CID 142571936
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
2-carbazol-9-yl-4,6-bis(3,6-diphenylcarbazol-9-yl)pyrimidine-5-carbonitrile;2-carbazol-9-yl-4,6-bis(3-phenylcarbazol-9-yl)pyrimidine-5-carbonitrile;4,6-di(carbazol-9-yl)-2-(3,6-diphenylcarbazol-9-yl)pyrimidine-5-carbonitrile
CID 160878299
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142572129
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190952
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-naphtho[2,1-b][1]benzothiol-10-ylcarbazole
CID 142570234
3-chloro-6-dibenzothiophen-2-yl-9-(3-phenylquinolin-2-yl)carbazole
CID 163607053
4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-bis(3-phenylphenyl)benzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-dinaphthalen-2-ylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile;4,6-bis([1]benzothiolo[3,2-b]carbazol-11-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 164970376
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile?
The IUPAC name of 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile (CID 121337906) is 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile.
What is the SMILES notation for 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile?
The canonical SMILES for 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccccc3c3cc(-c4ccc5sc6ccc7ccccc7c6c5c4)ccc32)nc2ccccc12.
What is the InChIKey of 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile?
The InChIKey is XTXZYKRGFDMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c45-26-36-32-14-6-8-16-37(32)46-44(42(36)28-11-2-1-3-12-28)47-38-17-9-7-15-33(38)34-24-29(18-21-39(34)47)30-20-22-40-35(25-30)43-31-13-5-4-10-27(31)19-23-41(43)48-40/h1-25H.
What are the key properties of 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile?
2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile has a molecular weight of 627.77 g/mol, XLogP of 12.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphtho[2,1-b][1]benzothiol-10-ylcarbazol-9-yl)-3-phenylquinoline-4-carbonitrile is sourced from PubChem (CID 121337906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).