N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine

C54H45N3 — CID 143613350

IUPACN-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine
SMILESC/C=C\C(=C/C)N(c1ccc(-c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H45N3/c1-3-16-44(4-2)55(47-31-25-42(26-32-47)43-27-33-48(34-28-43)56(45-19-10-6-11-20-45)46-21-12-7-13-22-46)50-37-38-54-52(39-50)51-23-14-15-24-53(51)57(54)49-35-29-41(30-36-49)40-17-8-5-9-18-40/h3-6,8-12,14-39H,7,13H2,1-2H3/b16-3-,44-4+
InChIKeyHCMGTMBFIMMWMX-SHTASABOSA-N
MW735.98 g/mol
LogP15.11
Rot. Bonds10

About N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine

N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine (PubChem CID 143613350) has the molecular formula C54H45N3 and a molecular weight of 735.98 g/mol. Its IUPAC name is N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine.

Molecular Properties

Compound NameN-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine
PubChem CID143613350
Molecular FormulaC54H45N3
Molecular Weight735.98 g/mol
Exact Mass735.36
IUPAC NameN-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine
SMILESC/C=C\C(=C/C)N(c1ccc(-c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H45N3/c1-3-16-44(4-2)55(47-31-25-42(26-32-47)43-27-33-48(34-28-43)56(45-19-10-6-11-20-45)46-21-12-7-13-22-46)50-37-38-54-52(39-50)51-23-14-15-24-53(51)57(54)49-35-29-41(30-36-49)40-17-8-5-9-18-40/h3-6,8-12,14-39H,7,13H2,1-2H3/b16-3-,44-4+
InChIKeyHCMGTMBFIMMWMX-SHTASABOSA-N
XLogP15.11
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-N-[4-[4-[4-[4-[cyclohexa-1,5-dien-1-yl-[(2E,4Z)-hexa-2,4-dien-3-yl]amino]phenyl]-N-(2,3,4,5,6-pentahydroxyphenyl)anilino]phenyl]phenyl]anilino]benzene-1,2,3,4,5-pentol
CID 145167136
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
N-cyclohexa-1,5-dien-1-yl-4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-N-phenylaniline
CID 170265538
N-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2-phenylindol-1-yl)phenyl]phenyl]naphthalen-1-amine
CID 134236286
N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline
CID 143825116
N-cyclohexa-1,5-dien-1-yl-9,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 170320114
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
N-(4-methylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 153303724
N-cyclohexa-1,5-dien-1-yl-N-phenyl-9-[2-[4-phenyl-6-[2-[3-(N-phenylanilino)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-amine
CID 145163384

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine?
The IUPAC name of N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine (CID 143613350) is N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine.
What is the SMILES notation for N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine?
The canonical SMILES for N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine is C/C=C\C(=C/C)N(c1ccc(-c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine?
The InChIKey is HCMGTMBFIMMWMX-SHTASABOSA-N. The full InChI is InChI=1S/C54H45N3/c1-3-16-44(4-2)55(47-31-25-42(26-32-47)43-27-33-48(34-28-43)56(45-19-10-6-11-20-45)46-21-12-7-13-22-46)50-37-38-54-52(39-50)51-23-14-15-24-53(51)57(54)49-35-29-41(30-36-49)40-17-8-5-9-18-40/h3-6,8-12,14-39H,7,13H2,1-2H3/b16-3-,44-4+.
What are the key properties of N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine?
N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine has a molecular weight of 735.98 g/mol, XLogP of 15.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine is sourced from PubChem (CID 143613350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).