4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine

C38H32N2O — CID 126656588

IUPAC4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine
SMILESCC1C=CC(N(C2=Cc3c(oc4ccccc34)C3N(c4ccccc4)c4ccccc4C23C)c2ccccc2)=CC1
InChIInChI=1S/C38H32N2O/c1-26-21-23-29(24-22-26)39(27-13-5-3-6-14-27)35-25-31-30-17-9-12-20-34(30)41-36(31)37-38(35,2)32-18-10-11-19-33(32)40(37)28-15-7-4-8-16-28/h3-21,23-26,37H,22H2,1-2H3
InChIKeyDPQLOEQZEKOWRL-UHFFFAOYSA-N
MW532.69 g/mol
LogP9.92
Rot. Bonds4

About 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine

4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine (PubChem CID 126656588) has the molecular formula C38H32N2O and a molecular weight of 532.69 g/mol. Its IUPAC name is 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine.

Molecular Properties

Compound Name4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine
PubChem CID126656588
Molecular FormulaC38H32N2O
Molecular Weight532.69 g/mol
Exact Mass532.25
IUPAC Name4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine
SMILESCC1C=CC(N(C2=Cc3c(oc4ccccc34)C3N(c4ccccc4)c4ccccc4C23C)c2ccccc2)=CC1
InChIInChI=1S/C38H32N2O/c1-26-21-23-29(24-22-26)39(27-13-5-3-6-14-27)35-25-31-30-17-9-12-20-34(30)41-36(31)37-38(35,2)32-18-10-11-19-33(32)40(37)28-15-7-4-8-16-28/h3-21,23-26,37H,22H2,1-2H3
InChIKeyDPQLOEQZEKOWRL-UHFFFAOYSA-N
XLogP9.92
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-N-(4-methylcyclohexa-1,5-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 155198350
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
4-[6-(7-methyl-7,8-dihydronaphthalen-2-yl)-5a,12b-dihydro-[1]benzofuro[3,2-c]carbazol-5-yl]-N,N-diphenylaniline
CID 156510158
4-[(E)-2-[4-[(E)-2-fluoroethenyl]phenyl]ethenyl]-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenylaniline
CID 143254565
N-[4-[4-(N-(4a-methyl-9-phenyl-9aH-carbazol-3-yl)anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 126517768
N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine
CID 118486839
5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 163669899
3-(4a-methyl-9-phenyl-9aH-carbazol-3-yl)-9-dibenzofuran-2-ylcarbazole
CID 163507706
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-N-phenyl-1,9a-dihydrofluoren-3-amine
CID 170035903
7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine
CID 149155567
7-methyl-N-(4-naphtho[2,1-b][1]benzofuran-2-yl-3-phenylphenyl)-9-phenyl-N-(4-phenylphenyl)-6,7,8,8a-tetrahydrocarbazol-4-amine
CID 170126926
7,7-dimethyl-N,N,12-triphenylbenzo[c]acridin-5-amine
CID 58489850

Frequently Asked Questions

What is the IUPAC name of 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine?
The IUPAC name of 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine (CID 126656588) is 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine.
What is the SMILES notation for 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine?
The canonical SMILES for 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine is CC1C=CC(N(C2=Cc3c(oc4ccccc34)C3N(c4ccccc4)c4ccccc4C23C)c2ccccc2)=CC1.
What is the InChIKey of 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine?
The InChIKey is DPQLOEQZEKOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O/c1-26-21-23-29(24-22-26)39(27-13-5-3-6-14-27)35-25-31-30-17-9-12-20-34(30)41-36(31)37-38(35,2)32-18-10-11-19-33(32)40(37)28-15-7-4-8-16-28/h3-21,23-26,37H,22H2,1-2H3.
What are the key properties of 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine?
4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine has a molecular weight of 532.69 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4b-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N,12-diphenyl-11bH-[1]benzofuro[2,3-a]carbazol-5-amine is sourced from PubChem (CID 126656588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).