4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline

C49H37N3 — CID 121344049

IUPAC4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline
SMILESCC1CC=CC=C1c1cccc(-n2c3ccc(-c4ccc(Nc5ccccc5)c(-c5ccccc5)c4)cc3c3cc4c(cc32)[nH]c2ccccc24)c1
InChIInChI=1S/C49H37N3/c1-32-13-8-9-20-39(32)36-16-12-19-38(27-36)52-48-26-24-35(29-43(48)44-30-42-40-21-10-11-22-45(40)51-47(42)31-49(44)52)34-23-25-46(50-37-17-6-3-7-18-37)41(28-34)33-14-4-2-5-15-33/h2-12,14-32,50-51H,13H2,1H3
InChIKeyITFNZJXNRYHOSS-UHFFFAOYSA-N
MW667.86 g/mol
LogP13.48
Rot. Bonds6

About 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline

4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline (PubChem CID 121344049) has the molecular formula C49H37N3 and a molecular weight of 667.86 g/mol. Its IUPAC name is 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline.

Molecular Properties

Compound Name4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline
PubChem CID121344049
Molecular FormulaC49H37N3
Molecular Weight667.86 g/mol
Exact Mass667.30
IUPAC Name4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline
SMILESCC1CC=CC=C1c1cccc(-n2c3ccc(-c4ccc(Nc5ccccc5)c(-c5ccccc5)c4)cc3c3cc4c(cc32)[nH]c2ccccc24)c1
InChIInChI=1S/C49H37N3/c1-32-13-8-9-20-39(32)36-16-12-19-38(27-36)52-48-26-24-35(29-43(48)44-30-42-40-21-10-11-22-45(40)51-47(42)31-49(44)52)34-23-25-46(50-37-17-6-3-7-18-37)41(28-34)33-14-4-2-5-15-33/h2-12,14-32,50-51H,13H2,1H3
InChIKeyITFNZJXNRYHOSS-UHFFFAOYSA-N
XLogP13.48
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-phenyl-4-[5-(4-phenylphenyl)-7H-indolo[2,3-b]carbazol-2-yl]phenyl]naphthalen-2-amine
CID 121343805
4-(9H-carbazol-3-yl)-N-phenyl-2-[4-(3-phenylphenyl)phenyl]aniline
CID 121262045
6-(9H-carbazol-3-yl)-1-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 166670155
3-(9H-carbazol-2-yl)-9-(3-phenylphenyl)carbazole
CID 122652205
2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144956732
5-bromo-3-(6-methylcyclohexa-1,3-dien-1-yl)-9-phenylcarbazole
CID 146177448
N-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 118907859
1-N-phenyl-4-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(4-phenylphenyl)benzene-1,4-diamine
CID 175396320
2-phenyl-4-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)aniline
CID 118907856
N-phenyl-4-[9-(3-phenylphenyl)carbazol-3-yl]aniline
CID 59828022
3-[4-(9H-carbazol-3-yl)-2-phenylanilino]benzonitrile
CID 129238384
2-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 121360373

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline?
The IUPAC name of 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline (CID 121344049) is 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline.
What is the SMILES notation for 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline?
The canonical SMILES for 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline is CC1CC=CC=C1c1cccc(-n2c3ccc(-c4ccc(Nc5ccccc5)c(-c5ccccc5)c4)cc3c3cc4c(cc32)[nH]c2ccccc24)c1.
What is the InChIKey of 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline?
The InChIKey is ITFNZJXNRYHOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3/c1-32-13-8-9-20-39(32)36-16-12-19-38(27-36)52-48-26-24-35(29-43(48)44-30-42-40-21-10-11-22-45(40)51-47(42)31-49(44)52)34-23-25-46(50-37-17-6-3-7-18-37)41(28-34)33-14-4-2-5-15-33/h2-12,14-32,50-51H,13H2,1H3.
What are the key properties of 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline?
4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline has a molecular weight of 667.86 g/mol, XLogP of 13.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-7H-indolo[2,3-b]carbazol-2-yl]-N,2-diphenylaniline is sourced from PubChem (CID 121344049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).