N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline

C60H45N3 — CID 145060242

IUPACN-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESC1=C(c2cc(-c3ccc(C4C=c5c(n(-c6ccccc6)c6ccccc56)=CC4)cc3)c3c(c2)c2ccccc2n3-c2ccccc2)CCC(N(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C60H45N3/c1-5-17-47(18-6-1)61(48-19-7-2-8-20-48)51-36-33-43(34-37-51)46-40-54(60-56(41-46)53-26-14-16-28-58(53)63(60)50-23-11-4-12-24-50)44-31-29-42(30-32-44)45-35-38-59-55(39-45)52-25-13-15-27-57(52)62(59)49-21-9-3-10-22-49/h1-33,36,38-41,45H,34-35,37H2
InChIKeyOWAAZCKKXMTXQJ-UHFFFAOYSA-N
MW808.04 g/mol
LogP14.04
Rot. Bonds8

About N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline

N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 145060242) has the molecular formula C60H45N3 and a molecular weight of 808.04 g/mol. Its IUPAC name is N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

Compound NameN-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline
PubChem CID145060242
Molecular FormulaC60H45N3
Molecular Weight808.04 g/mol
Exact Mass807.36
IUPAC NameN-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESC1=C(c2cc(-c3ccc(C4C=c5c(n(-c6ccccc6)c6ccccc56)=CC4)cc3)c3c(c2)c2ccccc2n3-c2ccccc2)CCC(N(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C60H45N3/c1-5-17-47(18-6-1)61(48-19-7-2-8-20-48)51-36-33-43(34-37-51)46-40-54(60-56(41-46)53-26-14-16-28-58(53)63(60)50-23-11-4-12-24-50)44-31-29-42(30-32-44)45-35-38-59-55(39-45)52-25-13-15-27-57(52)62(59)49-21-9-3-10-22-49/h1-33,36,38-41,45H,34-35,37H2
InChIKeyOWAAZCKKXMTXQJ-UHFFFAOYSA-N
XLogP14.04
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.04
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-4-[4-(9-phenylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]cyclohexa-1,3-dien-1-yl]aniline
CID 166723421
1,9-diphenyl-6-[9-(4-phenylphenyl)-2,3-dihydrocarbazol-3-yl]carbazole
CID 174277781
9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)carbazol-2-amine
CID 145377441
9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 126598546
1,3-bis(3,5-diphenylphenyl)-9-phenylcarbazole
CID 160788442
4-(5,12-diphenylindolo[3,2-c]carbazol-6-yl)-N,N-diphenylaniline
CID 135225138
N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 154947312
9-phenyl-1,3,6-tris(9-phenylcarbazol-3-yl)carbazole
CID 126503545
N,N,2-triphenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 142704370
3-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,9-diphenylcarbazole
CID 146648747
N,9-diphenyl-1-[4-(N-phenylanilino)phenyl]carbazol-3-amine
CID 146296558
1,3-diphenyl-9-(4-phenylphenyl)-6-[4-(6,8,9-triphenylcarbazol-3-yl)phenyl]carbazole
CID 121449228

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline?
The IUPAC name of N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline (CID 145060242) is N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline.
What is the SMILES notation for N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline?
The canonical SMILES for N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline is C1=C(c2cc(-c3ccc(C4C=c5c(n(-c6ccccc6)c6ccccc56)=CC4)cc3)c3c(c2)c2ccccc2n3-c2ccccc2)CCC(N(c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline?
The InChIKey is OWAAZCKKXMTXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45N3/c1-5-17-47(18-6-1)61(48-19-7-2-8-20-48)51-36-33-43(34-37-51)46-40-54(60-56(41-46)53-26-14-16-28-58(53)63(60)50-23-11-4-12-24-50)44-31-29-42(30-32-44)45-35-38-59-55(39-45)52-25-13-15-27-57(52)62(59)49-21-9-3-10-22-49/h1-33,36,38-41,45H,34-35,37H2.
What are the key properties of N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline?
N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 808.04 g/mol, XLogP of 14.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-[9-phenyl-1-[4-(9-phenyl-2,3-dihydrocarbazol-3-yl)phenyl]carbazol-3-yl]cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 145060242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).