9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine

C61H54N4 — CID 137468873

IUPAC9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine
SMILESC/C=C\C=C(/C)n1c2ccccc2c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C5=CC=CC(C)C5)[C@H]5C=c6c(c7c(n6-c6ccccc6)C=CCC7)=CC5)cc4)cc3)cc21
InChIInChI=1S/C61H54N4/c1-4-5-18-44(3)62-58-26-14-12-24-54(58)56-38-36-52(41-60(56)62)63(47-19-8-6-9-20-47)49-32-28-45(29-33-49)46-30-34-50(35-31-46)64(51-23-16-17-43(2)40-51)53-37-39-57-55-25-13-15-27-59(55)65(61(57)42-53)48-21-10-7-11-22-48/h4-12,14-24,26-36,38-39,41-43,53H,13,25,37,40H2,1-3H3/b5-4-,44-18+/t43?,53-/m1/s1
InChIKeyKZIUCTCEAWJBEY-BIGUVVDPSA-N
MW843.13 g/mol
LogP14.44
Rot. Bonds10

About 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine

9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine (PubChem CID 137468873) has the molecular formula C61H54N4 and a molecular weight of 843.13 g/mol. Its IUPAC name is 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine.

Molecular Properties

Compound Name9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine
PubChem CID137468873
Molecular FormulaC61H54N4
Molecular Weight843.13 g/mol
Exact Mass842.43
IUPAC Name9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine
SMILESC/C=C\C=C(/C)n1c2ccccc2c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C5=CC=CC(C)C5)[C@H]5C=c6c(c7c(n6-c6ccccc6)C=CCC7)=CC5)cc4)cc3)cc21
InChIInChI=1S/C61H54N4/c1-4-5-18-44(3)62-58-26-14-12-24-54(58)56-38-36-52(41-60(56)62)63(47-19-8-6-9-20-47)49-32-28-45(29-33-49)46-30-34-50(35-31-46)64(51-23-16-17-43(2)40-51)53-37-39-57-55-25-13-15-27-59(55)65(61(57)42-53)48-21-10-7-11-22-48/h4-12,14-24,26-36,38-39,41-43,53H,13,25,37,40H2,1-3H3/b5-4-,44-18+/t43?,53-/m1/s1
InChIKeyKZIUCTCEAWJBEY-BIGUVVDPSA-N
XLogP14.44
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine with MolForge

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Related Compounds

N-(4-fluorophenyl)-N-[4-[4-(4-fluoro-N-(9-phenyl-5,6-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 129301071
N-[4-[4-[(9-cyclohexa-1,5-dien-1-yl-4a,7,8,9a-tetrahydrocarbazol-2-yl)-(cyclohexen-1-yl)amino]phenyl]cyclohexa-1,3-dien-1-yl]-N,9-diphenyl-2,3,5,6-tetrahydrocarbazol-2-amine
CID 170002077
N-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylphenyl]-N-phenylnaphthalen-2-amine
CID 71024477
N,9-diphenyl-N-[4-[4-(N-(9-phenyl-3,4-dihydrocarbazol-2-yl)anilino)phenyl]phenyl]carbazol-2-amine
CID 130453118
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
7-methyl-N-(6-methylcyclohexa-1,3-dien-1-yl)-9-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-6,7-dihydrocarbazol-2-amine
CID 155484125
N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenylindol-1-yl)cyclohexa-2,4-dien-1-yl]-4-[4-(N-[4-(2-phenylindol-1-yl)phenyl]anilino)phenyl]aniline
CID 137428152
N-cyclohexa-1,3-dien-1-yl-9-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)phenyl]-2,3-dihydrocarbazol-2-amine
CID 170003265
N-dibenzo-p-dioxin-2-yl-9-phenyl-N-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazol-3-amine
CID 126636088
N-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]cyclohexyl]-9-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylcarbazol-2-amine
CID 166715792
N-cyclohexa-1,3-dien-1-yl-7,9,9-trimethyl-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrofluoren-2-amine
CID 134591959

Frequently Asked Questions

What is the IUPAC name of 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine?
The IUPAC name of 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine (CID 137468873) is 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine.
What is the SMILES notation for 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine?
The canonical SMILES for 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine is C/C=C\C=C(/C)n1c2ccccc2c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C5=CC=CC(C)C5)[C@H]5C=c6c(c7c(n6-c6ccccc6)C=CCC7)=CC5)cc4)cc3)cc21.
What is the InChIKey of 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine?
The InChIKey is KZIUCTCEAWJBEY-BIGUVVDPSA-N. The full InChI is InChI=1S/C61H54N4/c1-4-5-18-44(3)62-58-26-14-12-24-54(58)56-38-36-52(41-60(56)62)63(47-19-8-6-9-20-47)49-32-28-45(29-33-49)46-30-34-50(35-31-46)64(51-23-16-17-43(2)40-51)53-37-39-57-55-25-13-15-27-59(55)65(61(57)42-53)48-21-10-7-11-22-48/h4-12,14-24,26-36,38-39,41-43,53H,13,25,37,40H2,1-3H3/b5-4-,44-18+/t43?,53-/m1/s1.
What are the key properties of 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine?
9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine has a molecular weight of 843.13 g/mol, XLogP of 14.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[4-[4-[(5-methylcyclohexa-1,3-dien-1-yl)-[(2R)-9-phenyl-2,3,5,6-tetrahydrocarbazol-2-yl]amino]phenyl]phenyl]-N-phenylcarbazol-2-amine is sourced from PubChem (CID 137468873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).