N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline

C55H50N2 — CID 170279613

IUPACN-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline
SMILESCC1(C)CC(C)(C)c2cc(N3c4ccccc4C4C=C(c5ccc(-c6ccc(N(C7=CC=CCC7)c7ccc(-c8ccccc8)cc7)cc6)cc5)C=CC43)ccc21
InChIInChI=1S/C55H50N2/c1-54(2)37-55(3,4)51-36-47(32-33-50(51)54)57-52-18-12-11-17-48(52)49-35-43(27-34-53(49)57)42-21-19-39(20-22-42)41-25-30-46(31-26-41)56(44-15-9-6-10-16-44)45-28-23-40(24-29-45)38-13-7-5-8-14-38/h5-9,11-15,17-36,49,53H,10,16,37H2,1-4H3
InChIKeyQETICTSBAGIODN-UHFFFAOYSA-N
MW739.02 g/mol
LogP14.61
Rot. Bonds7

About N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline

N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline (PubChem CID 170279613) has the molecular formula C55H50N2 and a molecular weight of 739.02 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline
PubChem CID170279613
Molecular FormulaC55H50N2
Molecular Weight739.02 g/mol
Exact Mass738.40
IUPAC NameN-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline
SMILESCC1(C)CC(C)(C)c2cc(N3c4ccccc4C4C=C(c5ccc(-c6ccc(N(C7=CC=CCC7)c7ccc(-c8ccccc8)cc7)cc6)cc5)C=CC43)ccc21
InChIInChI=1S/C55H50N2/c1-54(2)37-55(3,4)51-36-47(32-33-50(51)54)57-52-18-12-11-17-48(52)49-35-43(27-34-53(49)57)42-21-19-39(20-22-42)41-25-30-46(31-26-41)56(44-15-9-6-10-16-44)45-28-23-40(24-29-45)38-13-7-5-8-14-38/h5-9,11-15,17-36,49,53H,10,16,37H2,1-4H3
InChIKeyQETICTSBAGIODN-UHFFFAOYSA-N
XLogP14.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline with MolForge

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Related Compounds

N,N,9-triphenyl-6-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-2-amine
CID 170278089
3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 149382960
7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 168721277
N-[2-[3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]-N-phenylpyridin-3-amine
CID 144640109
5-N-(6,9-diphenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,3-N-bis(6,9-diphenylcarbazol-3-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 89235026
1-N,3-N,5-N-triphenyl-5-N-[9-phenyl-6-(4-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-1-N,3-N-bis[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine
CID 89234982
3-[9-(4-phenylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole
CID 118369059
3-(4a,9a-dihydrocarbazol-9-yl)-N,N-bis(4-phenylphenyl)aniline
CID 155205314
4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-6-phenyl-4a,9a-dihydrocarbazol-9-yl]-N,N-diphenylaniline
CID 88867268
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline (CID 170279613) is N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline is CC1(C)CC(C)(C)c2cc(N3c4ccccc4C4C=C(c5ccc(-c6ccc(N(C7=CC=CCC7)c7ccc(-c8ccccc8)cc7)cc6)cc5)C=CC43)ccc21.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline?
The InChIKey is QETICTSBAGIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50N2/c1-54(2)37-55(3,4)51-36-47(32-33-50(51)54)57-52-18-12-11-17-48(52)49-35-43(27-34-53(49)57)42-21-19-39(20-22-42)41-25-30-46(31-26-41)56(44-15-9-6-10-16-44)45-28-23-40(24-29-45)38-13-7-5-8-14-38/h5-9,11-15,17-36,49,53H,10,16,37H2,1-4H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline?
N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline has a molecular weight of 739.02 g/mol, XLogP of 14.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-4-phenyl-N-[4-[4-[9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4a,9a-dihydrocarbazol-3-yl]phenyl]phenyl]aniline is sourced from PubChem (CID 170279613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).