N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine

C56H48N2 — CID 155001927

About N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine

N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 155001927) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• PubChem CID: 155001927
• Molecular Formula: C56H48N2
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.38
• IUPAC Name: N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• SMILES: CC(C)(C)C1=C(c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)c4)cc3)cc2)CCC=C1
• InChI: InChI=1S/C56H48N2/c1-56(2,3)54-26-13-12-24-52(54)44-32-38-50(39-33-44)57(47-20-6-4-7-21-47)49-34-28-41(29-35-49)45-18-14-19-46(40-45)42-30-36-51(37-31-42)58(48-22-8-5-9-23-48)55-27-15-17-43-16-10-11-25-53(43)55/h4-11,13-23,25-40H,12,24H2,1-3H3
• InChIKey: STTPUKLKBUMZGU-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The IUPAC name of N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine (CID 155001927) is N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

What is the SMILES notation for N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The canonical SMILES for N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine is CC(C)(C)C1=C(c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)c4)cc3)cc2)CCC=C1.

What is the InChIKey of N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The InChIKey is STTPUKLKBUMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2/c1-56(2,3)54-26-13-12-24-52(54)44-32-38-50(39-33-44)57(47-20-6-4-7-21-47)49-34-28-41(29-35-49)45-18-14-19-46(40-45)42-30-36-51(37-31-42)58(48-22-8-5-9-23-48)55-27-15-17-43-16-10-11-25-53(43)55/h4-11,13-23,25-40H,12,24H2,1-3H3.

What are the key properties of N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 749.01 g/mol, XLogP of 16.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(N-[4-(2-tert-butylcyclohexa-1,3-dien-1-yl)phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 155001927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).