1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine

C50H42N4 — CID 142914454

IUPAC1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
SMILESC1=CC(Nc2ccc(N(c3ccc(Nc4ccc5c(c4)C=CCC5)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)=CCC1
InChIInChI=1S/C50H42N4/c1-3-15-41(16-4-1)51-42-22-27-46(28-23-42)53(47-29-24-43(25-30-47)52-44-21-19-37-11-7-9-13-39(37)35-44)48-31-33-49(34-32-48)54(45-17-5-2-6-18-45)50-26-20-38-12-8-10-14-40(38)36-50/h2-3,5-6,8-10,12-36,51-52H,1,4,7,11H2
InChIKeyGKSKABSHCDDDMD-UHFFFAOYSA-N
MW698.91 g/mol
LogP14.13
Rot. Bonds10

About 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine

1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine (PubChem CID 142914454) has the molecular formula C50H42N4 and a molecular weight of 698.91 g/mol. Its IUPAC name is 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
PubChem CID142914454
Molecular FormulaC50H42N4
Molecular Weight698.91 g/mol
Exact Mass698.34
IUPAC Name1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
SMILESC1=CC(Nc2ccc(N(c3ccc(Nc4ccc5c(c4)C=CCC5)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)=CCC1
InChIInChI=1S/C50H42N4/c1-3-15-41(16-4-1)51-42-22-27-46(28-23-42)53(47-29-24-43(25-30-47)52-44-21-19-37-11-7-9-13-39(37)35-44)48-31-33-49(34-32-48)54(45-17-5-2-6-18-45)50-26-20-38-12-8-10-14-40(38)36-50/h2-3,5-6,8-10,12-36,51-52H,1,4,7,11H2
InChIKeyGKSKABSHCDDDMD-UHFFFAOYSA-N
XLogP14.13
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 514.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-[N-(5,6-dihydronaphthalen-2-yl)anilino]phenyl]-1-N-naphthalen-2-yl-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
CID 167036999
N-(5,6-dihydronaphthalen-2-yl)-N-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]naphthalen-2-amine
CID 89061076
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-[N-(7,8-dihydronaphthalen-2-yl)anilino]phenyl]-1-N-naphthalen-2-yl-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
CID 89189824
2-N-cyclohexa-1,5-dien-1-yl-9-(5,6-dihydronaphthalen-2-yl)-10-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
CID 88562951
2-N-(5,6-dihydronaphthalen-2-yl)-2-N,6-N,6-N-trinaphthalen-2-yl-9,10-diphenylanthracene-2,6-diamine
CID 89188215
N-(7,8-dihydronaphthalen-2-yl)naphthalen-2-amine
CID 172758843
N-[4-(4-anilinophenyl)phenyl]-N-phenylnaphthalen-2-amine
CID 22389712
N-[4-[4-[4-[5,6-dihydronaphthalen-2-yl(naphthalen-1-yl)amino]phenyl]phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-2-amine
CID 131995520
2-(5,6-dihydronaphthalen-2-yl)-5-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 167235326
N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
CID 89086114
N-(4-tert-butylphenyl)-5,6-dihydronaphthalen-2-amine
CID 145235503
N-(4-cyclohexa-1,5-dien-1-ylphenyl)naphthalen-2-amine
CID 146594518

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine (CID 142914454) is 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine is C1=CC(Nc2ccc(N(c3ccc(Nc4ccc5c(c4)C=CCC5)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)=CCC1.
What is the InChIKey of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine?
The InChIKey is GKSKABSHCDDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4/c1-3-15-41(16-4-1)51-42-22-27-46(28-23-42)53(47-29-24-43(25-30-47)52-44-21-19-37-11-7-9-13-39(37)35-44)48-31-33-49(34-32-48)54(45-17-5-2-6-18-45)50-26-20-38-12-8-10-14-40(38)36-50/h2-3,5-6,8-10,12-36,51-52H,1,4,7,11H2.
What are the key properties of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine?
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine has a molecular weight of 698.91 g/mol, XLogP of 14.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 142914454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).