N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline

C66H60N2 — CID 88888110

IUPACN-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline
SMILESC(=C/c1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(/C=C/c4ccc(N(c5ccccc5)C5CCCCC5)cc4)cc3c2c1)\c1ccc(N(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C66H60N2/c1-7-19-53(20-8-1)65-61-45-39-51(33-31-49-35-41-59(42-36-49)67(55-23-11-3-12-24-55)56-25-13-4-14-26-56)47-63(61)64-48-52(40-46-62(64)66(65)54-21-9-2-10-22-54)34-32-50-37-43-60(44-38-50)68(57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-3,5,7-12,15-16,19-24,27-28,31-48,56,58H,4,6,13-14,17-18,25-26,29-30H2/b33-31+,34-32+
InChIKeyGBVOTRSJWZVYPY-FMWAKIAMSA-N
MW881.22 g/mol
LogP18.61
Rot. Bonds12

About N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline

N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline (PubChem CID 88888110) has the molecular formula C66H60N2 and a molecular weight of 881.22 g/mol. Its IUPAC name is N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline
PubChem CID88888110
Molecular FormulaC66H60N2
Molecular Weight881.22 g/mol
Exact Mass880.48
IUPAC NameN-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline
SMILESC(=C/c1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(/C=C/c4ccc(N(c5ccccc5)C5CCCCC5)cc4)cc3c2c1)\c1ccc(N(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C66H60N2/c1-7-19-53(20-8-1)65-61-45-39-51(33-31-49-35-41-59(42-36-49)67(55-23-11-3-12-24-55)56-25-13-4-14-26-56)47-63(61)64-48-52(40-46-62(64)66(65)54-21-9-2-10-22-54)34-32-50-37-43-60(44-38-50)68(57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-3,5,7-12,15-16,19-24,27-28,31-48,56,58H,4,6,13-14,17-18,25-26,29-30H2/b33-31+,34-32+
InChIKeyGBVOTRSJWZVYPY-FMWAKIAMSA-N
XLogP18.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.22
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888011
4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline
CID 88888080
N-cyclohexyl-4-methyl-N-phenylaniline
CID 58662978
4-[(E)-2-[9,10-bis(4-methoxyphenyl)-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888023
1-N-cyclohexyl-1-N-[4-(2-cyclohexylethenyl)phenyl]-4-N-phenyl-4-N-[4-(N-[4-[4-(N-phenylanilino)phenyl]cyclohexyl]anilino)phenyl]benzene-1,4-diamine
CID 89264560
N,N-diphenyl-4-[2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]ethenyl]aniline
CID 76823027
1-N-cyclohexyl-4-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-N-[4-[4-(N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 88567821
1-N-phenyl-4-N-[4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]phenyl]-1-N-[4-[(E)-2-phenylethenyl]phenyl]-4-N-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 22983474
N-cyclohexyl-N-fluoroaniline
CID 139617902
9,10-diphenylphenanthrene-3-carbaldehyde
CID 102277124
2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 58635022
9-phenyl-10-[4-[3-[2-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]anthracene
CID 58402256

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline?
The IUPAC name of N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline (CID 88888110) is N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline.
What is the SMILES notation for N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline?
The canonical SMILES for N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline is C(=C/c1ccc2c(-c3ccccc3)c(-c3ccccc3)c3ccc(/C=C/c4ccc(N(c5ccccc5)C5CCCCC5)cc4)cc3c2c1)\c1ccc(N(c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline?
The InChIKey is GBVOTRSJWZVYPY-FMWAKIAMSA-N. The full InChI is InChI=1S/C66H60N2/c1-7-19-53(20-8-1)65-61-45-39-51(33-31-49-35-41-59(42-36-49)67(55-23-11-3-12-24-55)56-25-13-4-14-26-56)47-63(61)64-48-52(40-46-62(64)66(65)54-21-9-2-10-22-54)34-32-50-37-43-60(44-38-50)68(57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-3,5,7-12,15-16,19-24,27-28,31-48,56,58H,4,6,13-14,17-18,25-26,29-30H2/b33-31+,34-32+.
What are the key properties of N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline?
N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline has a molecular weight of 881.22 g/mol, XLogP of 18.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(E)-2-[6-[(E)-2-[4-(N-cyclohexylanilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N-phenylaniline is sourced from PubChem (CID 88888110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).