2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile

C47H30N4O — CID 145306684

IUPAC2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4oc5c(c4c32)C=CCC5)c1
InChIInChI=1S/C47H30N4O/c48-29-32-17-7-8-18-36(32)33-25-34(47-49-40(30-13-3-1-4-14-30)28-41(50-47)31-15-5-2-6-16-31)27-35(26-33)51-42-21-11-9-19-37(42)38-23-24-44-45(46(38)51)39-20-10-12-22-43(39)52-44/h1-11,13-21,23-28H,12,22H2
InChIKeyCSFUMHPGVVSUHS-UHFFFAOYSA-N
MW666.78 g/mol
LogP11.82
Rot. Bonds5

About 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile

2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (PubChem CID 145306684) has the molecular formula C47H30N4O and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
PubChem CID145306684
Molecular FormulaC47H30N4O
Molecular Weight666.78 g/mol
Exact Mass666.24
IUPAC Name2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4oc5c(c4c32)C=CCC5)c1
InChIInChI=1S/C47H30N4O/c48-29-32-17-7-8-18-36(32)33-25-34(47-49-40(30-13-3-1-4-14-30)28-41(50-47)31-15-5-2-6-16-31)27-35(26-33)51-42-21-11-9-19-37(42)38-23-24-44-45(46(38)51)39-20-10-12-22-43(39)52-44/h1-11,13-21,23-28H,12,22H2
InChIKeyCSFUMHPGVVSUHS-UHFFFAOYSA-N
XLogP11.82
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 129225725
2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 163939483
12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-3,4-dihydroindolo[3,2-c]carbazole
CID 170205976
2-[3-carbazol-9-yl-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 139339667
2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[3-cyano-5-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
CID 155299682
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562394
11-(4,6-diphenylpyrimidin-2-yl)-3,4-dihydro-[1]benzofuro[3,2-b]carbazole
CID 123418601
12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 163630491
12-[3-(2,6-diphenyl-4-pyridinyl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140922288
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
12-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 140922155
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile (CID 145306684) is 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccc4oc5c(c4c32)C=CCC5)c1.
What is the InChIKey of 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
The InChIKey is CSFUMHPGVVSUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4O/c48-29-32-17-7-8-18-36(32)33-25-34(47-49-40(30-13-3-1-4-14-30)28-41(50-47)31-15-5-2-6-16-31)27-35(26-33)51-42-21-11-9-19-37(42)38-23-24-44-45(46(38)51)39-20-10-12-22-43(39)52-44/h1-11,13-21,23-28H,12,22H2.
What are the key properties of 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile?
2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile has a molecular weight of 666.78 g/mol, XLogP of 11.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 145306684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).