3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile

C48H34N4 — CID 129225705

IUPAC3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile
SMILESCC1(C)c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5nc(-c6ccccc6)c6ccccc6n5)c4)c3cc2C2C=CC=CC21
InChIInChI=1S/C48H34N4/c1-48(2)41-20-9-6-17-36(41)39-28-45-40(27-42(39)48)37-18-8-11-22-44(37)52(45)35-25-33(32-16-12-13-30(23-32)29-49)24-34(26-35)47-50-43-21-10-7-19-38(43)46(51-47)31-14-4-3-5-15-31/h3-28,36,41H,1-2H3
InChIKeyLSOVLUVJBHHRMU-UHFFFAOYSA-N
MW666.83 g/mol
LogP11.72
Rot. Bonds4

About 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile

3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile (PubChem CID 129225705) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile
PubChem CID129225705
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile
SMILESCC1(C)c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5nc(-c6ccccc6)c6ccccc6n5)c4)c3cc2C2C=CC=CC21
InChIInChI=1S/C48H34N4/c1-48(2)41-20-9-6-17-36(41)39-28-45-40(27-42(39)48)37-18-8-11-22-44(37)52(45)35-25-33(32-16-12-13-30(23-32)29-49)24-34(26-35)47-50-43-21-10-7-19-38(43)46(51-47)31-14-4-3-5-15-31/h3-28,36,41H,1-2H3
InChIKeyLSOVLUVJBHHRMU-UHFFFAOYSA-N
XLogP11.72
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

21-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 145073700
3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 161408027
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677
3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile
CID 145273233
9-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-5-[4-[3-(3,5-diphenylphenyl)phenyl]quinazolin-2-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134236954
5-[3-(2-phenylcarbazol-9-yl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 140922346
7,7-dimethyl-5-[3-phenyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]indeno[2,1-b]carbazole
CID 145257288
3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 129225847
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 140922422
22-(3,5-diphenylphenyl)-12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),3,5,7,9,14,16,18,20,23-decaene
CID 122464812

Frequently Asked Questions

What is the IUPAC name of 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile (CID 129225705) is 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile is CC1(C)c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5nc(-c6ccccc6)c6ccccc6n5)c4)c3cc2C2C=CC=CC21.
What is the InChIKey of 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile?
The InChIKey is LSOVLUVJBHHRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-48(2)41-20-9-6-17-36(41)39-28-45-40(27-42(39)48)37-18-8-11-22-44(37)52(45)35-25-33(32-16-12-13-30(23-32)29-49)24-34(26-35)47-50-43-21-10-7-19-38(43)46(51-47)31-14-4-3-5-15-31/h3-28,36,41H,1-2H3.
What are the key properties of 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile?
3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile has a molecular weight of 666.83 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(11,11-dimethyl-6b,10a-dihydroindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinazolin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 129225705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).