N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine

C45H44N2 — CID 166943407

About N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine

N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine (PubChem CID 166943407) has the molecular formula C45H44N2 and a molecular weight of 612.86 g/mol. Its IUPAC name is N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine
• PubChem CID: 166943407
• Molecular Formula: C45H44N2
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.35
• IUPAC Name: N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine
• SMILES: CC12C=CC=CC1C=CC(N(C1=CCC(C3=CCC(N(C4=CC5C=CC=CC5C=C4)c4ccccc4)C=C3)C=C1)C1=CC=CCC1)=C2
• InChI: InChI=1S/C45H44N2/c1-45-31-11-10-14-38(45)24-30-44(33-45)47(40-17-6-3-7-18-40)42-27-21-36(22-28-42)35-19-25-41(26-20-35)46(39-15-4-2-5-16-39)43-29-23-34-12-8-9-13-37(34)32-43/h2-6,8-17,19-21,23-25,27-34,36-38,41H,7,18,22,26H2,1H3
• InChIKey: RJXRSODTQGQNBS-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine?

The IUPAC name of N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine (CID 166943407) is N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine.

What is the SMILES notation for N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine?

The canonical SMILES for N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine is CC12C=CC=CC1C=CC(N(C1=CCC(C3=CCC(N(C4=CC5C=CC=CC5C=C4)c4ccccc4)C=C3)C=C1)C1=CC=CCC1)=C2.

What is the InChIKey of N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine?

The InChIKey is RJXRSODTQGQNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2/c1-45-31-11-10-14-38(45)24-30-44(33-45)47(40-17-6-3-7-18-40)42-27-21-36(22-28-42)35-19-25-41(26-20-35)46(39-15-4-2-5-16-39)43-29-23-34-12-8-9-13-37(34)32-43/h2-6,8-17,19-21,23-25,27-34,36-38,41H,7,18,22,26H2,1H3.

What are the key properties of N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine?

N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine has a molecular weight of 612.86 g/mol, XLogP of 10.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine is sourced from PubChem (CID 166943407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).