1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine

C54H47N3 — CID 71229867

IUPAC1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine
SMILESCC(C)(C)c1ccc(-n2c(N(c3ccccc3)C3C=CC=CC3)cc3cc(-c4ccc5c(c4)cc(C4=CC=CCC4)n5-c4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C54H47N3/c1-54(2,3)44-28-30-47(31-29-44)56-49-32-26-41(35-43(49)37-53(56)55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)40-27-33-50-42(34-40)36-52(39-17-7-4-8-18-39)57(50)51-25-15-19-38-16-13-14-24-48(38)51/h4-7,9-17,19-22,24-37,46H,8,18,23H2,1-3H3
InChIKeyJWBALMZKOOXCEQ-UHFFFAOYSA-N
MW737.99 g/mol
LogP14.45
Rot. Bonds7

About 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine

1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine (PubChem CID 71229867) has the molecular formula C54H47N3 and a molecular weight of 737.99 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine
PubChem CID71229867
Molecular FormulaC54H47N3
Molecular Weight737.99 g/mol
Exact Mass737.38
IUPAC Name1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine
SMILESCC(C)(C)c1ccc(-n2c(N(c3ccccc3)C3C=CC=CC3)cc3cc(-c4ccc5c(c4)cc(C4=CC=CCC4)n5-c4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C54H47N3/c1-54(2,3)44-28-30-47(31-29-44)56-49-32-26-41(35-43(49)37-53(56)55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)40-27-33-50-42(34-40)36-52(39-17-7-4-8-18-39)57(50)51-25-15-19-38-16-13-14-24-48(38)51/h4-7,9-17,19-22,24-37,46H,8,18,23H2,1-3H3
InChIKeyJWBALMZKOOXCEQ-UHFFFAOYSA-N
XLogP14.45
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.99
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole
CID 170143175
N-cyclohexa-2,4-dien-1-yl-N-(4-naphthalen-2-ylcyclohexa-1,3-dien-1-yl)-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,17,19,21,23-decaen-16-yl)aniline
CID 138467786
N-cyclohexa-2,4-dien-1-yl-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-7-(3,4-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-amine
CID 155371764
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 159733846
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
1-N,3-N,5-N-tris(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-1-N,3-N,5-N-trinaphthalen-1-ylbenzene-1,3,5-triamine;1-N,3-N,5-N-tris(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine;1-N,3-N,5-N-tris(6,9-diphenylcarbazol-3-yl)-1-N,3-N,5-N-trinaphthalen-1-ylbenzene-1,3,5-triamine;1-N,3-N,5-N-tris(6,9-diphenylcarbazol-3-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 159071607
N-[4-[6-(4-benzo[a]carbazol-11-ylphenyl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)aniline
CID 139339392
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;9-naphthalen-1-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)carbazole
CID 160549221

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine (CID 71229867) is 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine is CC(C)(C)c1ccc(-n2c(N(c3ccccc3)C3C=CC=CC3)cc3cc(-c4ccc5c(c4)cc(C4=CC=CCC4)n5-c4cccc5ccccc45)ccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine?
The InChIKey is JWBALMZKOOXCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47N3/c1-54(2,3)44-28-30-47(31-29-44)56-49-32-26-41(35-43(49)37-53(56)55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)40-27-33-50-42(34-40)36-52(39-17-7-4-8-18-39)57(50)51-25-15-19-38-16-13-14-24-48(38)51/h4-7,9-17,19-22,24-37,46H,8,18,23H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine?
1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine has a molecular weight of 737.99 g/mol, XLogP of 14.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-cyclohexa-2,4-dien-1-yl-5-(2-cyclohexa-1,3-dien-1-yl-1-naphthalen-1-ylindol-5-yl)-N-phenylindol-2-amine is sourced from PubChem (CID 71229867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).