4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile

C48H26N4S2 — CID 142495082

IUPAC4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)ccn2)c1
InChIInChI=1S/C48H26N4S2/c49-27-28-17-20-40(52-39-14-6-2-12-35(39)46-42(52)22-19-33-31-10-4-8-16-44(31)54-48(33)46)36(25-28)37-26-29(23-24-50-37)51-38-13-5-1-11-34(38)45-41(51)21-18-32-30-9-3-7-15-43(30)53-47(32)45/h1-26H
InChIKeyVUSNEXGJRKTBGK-UHFFFAOYSA-N
MW722.90 g/mol
LogP13.55
Rot. Bonds3

About 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile

4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile (PubChem CID 142495082) has the molecular formula C48H26N4S2 and a molecular weight of 722.90 g/mol. Its IUPAC name is 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile
PubChem CID142495082
Molecular FormulaC48H26N4S2
Molecular Weight722.90 g/mol
Exact Mass722.16
IUPAC Name4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)ccn2)c1
InChIInChI=1S/C48H26N4S2/c49-27-28-17-20-40(52-39-14-6-2-12-35(39)46-42(52)22-19-33-31-10-4-8-16-44(31)54-48(33)46)36(25-28)37-26-29(23-24-50-37)51-38-13-5-1-11-34(38)45-41(51)21-18-32-30-9-3-7-15-43(30)53-47(32)45/h1-26H
InChIKeyVUSNEXGJRKTBGK-UHFFFAOYSA-N
XLogP13.55
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664858
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile;(2Z,4Z)-hexa-2,4-diene
CID 142495090
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543016
4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 146409485
3-[3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543871
9-[3-[3-(20-thia-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575307
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
CID 129300030
4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 146409769
9-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole-3-carbonitrile
CID 118396713
5-(1,3-benzothiazol-6-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503078

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile (CID 142495082) is 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2cc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)ccn2)c1.
What is the InChIKey of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile?
The InChIKey is VUSNEXGJRKTBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4S2/c49-27-28-17-20-40(52-39-14-6-2-12-35(39)46-42(52)22-19-33-31-10-4-8-16-44(31)54-48(33)46)36(25-28)37-26-29(23-24-50-37)51-38-13-5-1-11-34(38)45-41(51)21-18-32-30-9-3-7-15-43(30)53-47(32)45/h1-26H.
What are the key properties of 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile?
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile has a molecular weight of 722.90 g/mol, XLogP of 13.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 142495082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).