1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine

C64H56N4 — CID 66920469

IUPAC1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine
SMILESCc1cccc(N(c2ccc(N(c3ccccc3)C3(N(c4ccccc4)c4ccc(N(c5cccc(C)c5)c5cccc(C)c5)cc4)C=CC(c4ccccc4)C=C3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C64H56N4/c1-48-18-14-28-60(44-48)65(61-29-15-19-49(2)45-61)54-32-36-58(37-33-54)67(56-24-10-6-11-25-56)64(42-40-53(41-43-64)52-22-8-5-9-23-52)68(57-26-12-7-13-27-57)59-38-34-55(35-39-59)66(62-30-16-20-50(3)46-62)63-31-17-21-51(4)47-63/h5-47,53H,1-4H3
InChIKeyPYJCOUVGHSFBJA-UHFFFAOYSA-N
MW881.18 g/mol
LogP17.44
Rot. Bonds13

About 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine

1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine (PubChem CID 66920469) has the molecular formula C64H56N4 and a molecular weight of 881.18 g/mol. Its IUPAC name is 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine
PubChem CID66920469
Molecular FormulaC64H56N4
Molecular Weight881.18 g/mol
Exact Mass880.45
IUPAC Name1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine
SMILESCc1cccc(N(c2ccc(N(c3ccccc3)C3(N(c4ccccc4)c4ccc(N(c5cccc(C)c5)c5cccc(C)c5)cc4)C=CC(c4ccccc4)C=C3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C64H56N4/c1-48-18-14-28-60(44-48)65(61-29-15-19-49(2)45-61)54-32-36-58(37-33-54)67(56-24-10-6-11-25-56)64(42-40-53(41-43-64)52-22-8-5-9-23-52)68(57-26-12-7-13-27-57)59-38-34-55(35-39-59)66(62-30-16-20-50(3)46-62)63-31-17-21-51(4)47-63/h5-47,53H,1-4H3
InChIKeyPYJCOUVGHSFBJA-UHFFFAOYSA-N
XLogP17.44
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.18
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine (CID 66920469) is 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine is Cc1cccc(N(c2ccc(N(c3ccccc3)C3(N(c4ccccc4)c4ccc(N(c5cccc(C)c5)c5cccc(C)c5)cc4)C=CC(c4ccccc4)C=C3)cc2)c2cccc(C)c2)c1.
What is the InChIKey of 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine?
The InChIKey is PYJCOUVGHSFBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N4/c1-48-18-14-28-60(44-48)65(61-29-15-19-49(2)45-61)54-32-36-58(37-33-54)67(56-24-10-6-11-25-56)64(42-40-53(41-43-64)52-22-8-5-9-23-52)68(57-26-12-7-13-27-57)59-38-34-55(35-39-59)66(62-30-16-20-50(3)46-62)63-31-17-21-51(4)47-63/h5-47,53H,1-4H3.
What are the key properties of 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine?
1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine has a molecular weight of 881.18 g/mol, XLogP of 17.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)-4-phenylcyclohexa-2,5-dien-1-yl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 66920469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).