N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline

C54H46N2O — CID 131993048

IUPACN-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline
SMILESC1=CC(c2cccc(-c3ccc(N(C4=CCC(Oc5ccccc5)C=C4)c4ccccc4)cc3)c2)CC=C1N(C1=CC=C(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C54H46N2O/c1-5-14-41(15-6-1)42-24-30-49(31-25-42)55(47-18-7-2-8-19-47)50-32-26-43(27-33-50)45-16-13-17-46(40-45)44-28-34-51(35-29-44)56(48-20-9-3-10-21-48)52-36-38-54(39-37-52)57-53-22-11-4-12-23-53/h1-24,26,28-30,32-38,40,43,54H,25,27,31,39H2
InChIKeyACQSWZLTVPPUCZ-UHFFFAOYSA-N
MW738.98 g/mol
LogP13.98
Rot. Bonds11

About N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline

N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline (PubChem CID 131993048) has the molecular formula C54H46N2O and a molecular weight of 738.98 g/mol. Its IUPAC name is N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline.

Molecular Properties

Compound NameN-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline
PubChem CID131993048
Molecular FormulaC54H46N2O
Molecular Weight738.98 g/mol
Exact Mass738.36
IUPAC NameN-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline
SMILESC1=CC(c2cccc(-c3ccc(N(C4=CCC(Oc5ccccc5)C=C4)c4ccccc4)cc3)c2)CC=C1N(C1=CC=C(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C54H46N2O/c1-5-14-41(15-6-1)42-24-30-49(31-25-42)55(47-18-7-2-8-19-47)50-32-26-43(27-33-50)45-16-13-17-46(40-45)44-28-34-51(35-29-44)56(48-20-9-3-10-21-48)52-36-38-54(39-37-52)57-53-22-11-4-12-23-53/h1-24,26,28-30,32-38,40,43,54H,25,27,31,39H2
InChIKeyACQSWZLTVPPUCZ-UHFFFAOYSA-N
XLogP13.98
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.98
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 123250154
4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde
CID 129173668
N-phenyl-4-[4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 156569222
1-N,4-N,4-N-triphenyl-1-N-[4-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 89035334
3-methoxy-N-[4-[4-[4-(N-(3-methoxyphenyl)-4-phenylanilino)phenyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 163825477
N-[4-[(1R)-4-(N-[4-[3,5-bis[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)cyclohexa-2,4-dien-1-yl]phenyl]-3-methyl-N-phenylaniline
CID 118554549
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
4-cyclohexa-2,4-dien-1-yl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]phenyl]aniline
CID 145474495
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CID 164821085
4-[4-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-4,6,8,15,17-pentaen-11-yl)phenyl]-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
CID 156560064
N-cyclohexa-1,5-dien-1-yl-4-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 90939241
9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine
CID 59766431

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline?
The IUPAC name of N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline (CID 131993048) is N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline.
What is the SMILES notation for N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline?
The canonical SMILES for N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline is C1=CC(c2cccc(-c3ccc(N(C4=CCC(Oc5ccccc5)C=C4)c4ccccc4)cc3)c2)CC=C1N(C1=CC=C(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline?
The InChIKey is ACQSWZLTVPPUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2O/c1-5-14-41(15-6-1)42-24-30-49(31-25-42)55(47-18-7-2-8-19-47)50-32-26-43(27-33-50)45-16-13-17-46(40-45)44-28-34-51(35-29-44)56(48-20-9-3-10-21-48)52-36-38-54(39-37-52)57-53-22-11-4-12-23-53/h1-24,26,28-30,32-38,40,43,54H,25,27,31,39H2.
What are the key properties of N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline?
N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline has a molecular weight of 738.98 g/mol, XLogP of 13.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxycyclohexa-1,5-dien-1-yl)-N-phenyl-4-[3-[4-(N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]aniline is sourced from PubChem (CID 131993048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).