N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine

C48H32N2 — CID 129134061

About N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine

N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine (PubChem CID 129134061) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine.

Molecular Properties

• Compound Name: N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
• PubChem CID: 129134061
• Molecular Formula: C48H32N2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.26
• IUPAC Name: N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)cc3)c3ccc4ccccc4c3)c2)cc1
• InChI: InChI=1S/C48H32N2/c1-2-11-33(12-3-1)38-18-8-19-41(31-38)49(42-25-23-34-13-4-5-15-37(34)32-42)39-26-28-40(29-27-39)50-45-22-10-17-36-16-9-21-44(47(36)45)48-43-20-7-6-14-35(43)24-30-46(48)50/h1-32H
• InChIKey: LHSVSQDSZJVPKL-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine?

The IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine (CID 129134061) is N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine.

What is the SMILES notation for N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine?

The canonical SMILES for N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine is c1ccc(-c2cccc(N(c3ccc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)cc3)c3ccc4ccccc4c3)c2)cc1.

What is the InChIKey of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine?

The InChIKey is LHSVSQDSZJVPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2/c1-2-11-33(12-3-1)38-18-8-19-41(31-38)49(42-25-23-34-13-4-5-15-37(34)32-42)39-26-28-40(29-27-39)50-45-22-10-17-36-16-9-21-44(47(36)45)48-43-20-7-6-14-35(43)24-30-46(48)50/h1-32H.

What are the key properties of N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine?

N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine has a molecular weight of 636.80 g/mol, XLogP of 13.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine is sourced from PubChem (CID 129134061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).