1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine

C₆₇H₅₂N₄ — CID 166657814

About 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine

1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 166657814) has the molecular formula C₆₇H₅₂N₄ and a molecular weight of 913.18 g/mol. Its IUPAC name is 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
• PubChem CID: 166657814
• Molecular Formula: C₆₇H₅₂N₄
• Molecular Weight: 913.18 g/mol
• Exact Mass: 912.42
• IUPAC Name: 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
• SMILES: CC1C=C(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)C=CC1
• InChI: InChI=1S/C67H52N4/c1-49-15-14-26-64(45-49)71(67-32-29-52-18-10-13-21-55(52)48-67)63-43-37-60(38-44-63)68(58-33-39-61(40-34-58)69(56-22-4-2-5-23-56)65-30-27-50-16-8-11-19-53(50)46-65)59-35-41-62(42-36-59)70(57-24-6-3-7-25-57)66-31-28-51-17-9-12-20-54(51)47-66/h2-14,16-49H,15H2,1H3
• InChIKey: JEBCINNLCSDLOM-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.18
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine (CID 166657814) is 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine is CC1C=C(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)C=CC1.

What is the InChIKey of 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

The InChIKey is JEBCINNLCSDLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52N4/c1-49-15-14-26-64(45-49)71(67-32-29-52-18-10-13-21-55(52)48-67)63-43-37-60(38-44-63)68(58-33-39-61(40-34-58)69(56-22-4-2-5-23-56)65-30-27-50-16-8-11-19-53(50)46-65)59-35-41-62(42-36-59)70(57-24-6-3-7-25-57)66-31-28-51-17-9-12-20-54(51)47-66/h2-14,16-49H,15H2,1H3.

What are the key properties of 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 913.18 g/mol, XLogP of 19.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[(3-methylcyclohexa-1,5-dien-1-yl)-naphthalen-2-ylamino]phenyl]-4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 166657814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166657814 — identifiers, structure, computed properties (public domain)

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