9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile

C41H23N5S — CID 177271649

IUPAC9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2sc3ccccc3c2n1
InChIInChI=1S/C41H23N5S/c42-24-25-20-21-36-32(22-25)30-14-3-7-18-35(30)46(36)41-43-38(40-39(44-41)31-15-4-8-19-37(31)47-40)26-10-9-11-27(23-26)45-33-16-5-1-12-28(33)29-13-2-6-17-34(29)45/h1-23H
InChIKeyTVBZBCIBJYFUHM-UHFFFAOYSA-N
MW617.74 g/mol
LogP10.58
Rot. Bonds3

About 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile

9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile (PubChem CID 177271649) has the molecular formula C41H23N5S and a molecular weight of 617.74 g/mol. Its IUPAC name is 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile
PubChem CID177271649
Molecular FormulaC41H23N5S
Molecular Weight617.74 g/mol
Exact Mass617.17
IUPAC Name9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2sc3ccccc3c2n1
InChIInChI=1S/C41H23N5S/c42-24-25-20-21-36-32(22-25)30-14-3-7-18-35(30)46(36)41-43-38(40-39(44-41)31-15-4-8-19-37(31)47-40)26-10-9-11-27(23-26)45-33-16-5-1-12-28(33)29-13-2-6-17-34(29)45/h1-23H
InChIKeyTVBZBCIBJYFUHM-UHFFFAOYSA-N
XLogP10.58
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
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-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile
CID 154963049
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
24-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118544051
3-[4-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;6-dibenzothiophen-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 159388759

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile (CID 177271649) is 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2sc3ccccc3c2n1.
What is the InChIKey of 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile?
The InChIKey is TVBZBCIBJYFUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5S/c42-24-25-20-21-36-32(22-25)30-14-3-7-18-35(30)46(36)41-43-38(40-39(44-41)31-15-4-8-19-37(31)47-40)26-10-9-11-27(23-26)45-33-16-5-1-12-28(33)29-13-2-6-17-34(29)45/h1-23H.
What are the key properties of 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile?
9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile has a molecular weight of 617.74 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 177271649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).