2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile

C54H39N5O — CID 155237395

IUPAC2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4ccccc4ccc32)c(C#N)cc1N1c2ccc(N(C3=CCCC=C3)C3=CC=CCC3)cc2C2C=Cc3oc4c(c3C21)C=CCC4
InChIInChI=1S/C54H39N5O/c55-32-35-30-49(36(33-56)29-48(35)58-45-21-11-9-19-42(45)52-40-18-8-7-13-34(40)23-26-47(52)58)59-46-27-24-39(57(37-14-3-1-4-15-37)38-16-5-2-6-17-38)31-44(46)41-25-28-51-53(54(41)59)43-20-10-12-22-50(43)60-51/h1,3,5,7-11,13-14,16-21,23-31,41,54H,2,4,6,12,15,22H2
InChIKeyITTGSWQNUVUDCQ-UHFFFAOYSA-N
MW773.94 g/mol
LogP13.51
Rot. Bonds5

About 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile

2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile (PubChem CID 155237395) has the molecular formula C54H39N5O and a molecular weight of 773.94 g/mol. Its IUPAC name is 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
PubChem CID155237395
Molecular FormulaC54H39N5O
Molecular Weight773.94 g/mol
Exact Mass773.32
IUPAC Name2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4ccccc4ccc32)c(C#N)cc1N1c2ccc(N(C3=CCCC=C3)C3=CC=CCC3)cc2C2C=Cc3oc4c(c3C21)C=CCC4
InChIInChI=1S/C54H39N5O/c55-32-35-30-49(36(33-56)29-48(35)58-45-21-11-9-19-42(45)52-40-18-8-7-13-34(40)23-26-47(52)58)59-46-27-24-39(57(37-14-3-1-4-15-37)38-16-5-2-6-17-38)31-44(46)41-25-28-51-53(54(41)59)43-20-10-12-22-50(43)60-51/h1,3,5,7-11,13-14,16-21,23-31,41,54H,2,4,6,12,15,22H2
InChIKeyITTGSWQNUVUDCQ-UHFFFAOYSA-N
XLogP13.51
TPSA72.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

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
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-5-(9,10-dihydrobenzo[a]carbazol-11-yl)-9,9-dimethylfluoren-2-amine
CID 166895539
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),8,10,17(25),18,20,22,26-undecaen-6-yl)-5-(3,4,5,6-tetrahydrocarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 155237517
2-benzo[c]carbazol-7-yl-5-[12,12-dimethyl-8-(N-phenylanilino)-4b,11b-dihydroindeno[2,1-a]carbazol-11-yl]benzene-1,4-dicarbonitrile
CID 155417329
4-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-(4-methylphenyl)-2-(22-oxa-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaen-12-yl)benzene-1,3-dicarbonitrile
CID 146562032
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
4-carbazol-9-yl-6-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 121307484
2-benzo[c]carbazol-7-yl-5-[9-(N-phenylanilino)-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 121328873
9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene
CID 145280602
2-benzo[c]carbazol-7-yl-5-([1]benzofuro[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328536
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528

Frequently Asked Questions

What is the IUPAC name of 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile (CID 155237395) is 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3c4ccccc4ccc32)c(C#N)cc1N1c2ccc(N(C3=CCCC=C3)C3=CC=CCC3)cc2C2C=Cc3oc4c(c3C21)C=CCC4.
What is the InChIKey of 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?
The InChIKey is ITTGSWQNUVUDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5O/c55-32-35-30-49(36(33-56)29-48(35)58-45-21-11-9-19-42(45)52-40-18-8-7-13-34(40)23-26-47(52)58)59-46-27-24-39(57(37-14-3-1-4-15-37)38-16-5-2-6-17-38)31-44(46)41-25-28-51-53(54(41)59)43-20-10-12-22-50(43)60-51/h1,3,5,7-11,13-14,16-21,23-31,41,54H,2,4,6,12,15,22H2.
What are the key properties of 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?
2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile has a molecular weight of 773.94 g/mol, XLogP of 13.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[c]carbazol-7-yl-5-[9-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]-3,4,7a,12a-tetrahydro-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 155237395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).