N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine

C48H32N2 — CID 129133893

About N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine

N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine (PubChem CID 129133893) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
• PubChem CID: 129133893
• Molecular Formula: C48H32N2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.26
• IUPAC Name: N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)cc3)c3cccc4ccccc34)c2)cc1
• InChI: InChI=1S/C48H32N2/c1-2-12-33(13-3-1)37-19-8-20-40(32-37)49(45-24-10-16-34-14-4-6-21-41(34)45)38-27-29-39(30-28-38)50-46-25-11-18-36-17-9-23-43(47(36)46)44-31-26-35-15-5-7-22-42(35)48(44)50/h1-32H
• InChIKey: CVYZOYMPPVNXKD-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[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine?

The IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine (CID 129133893) is N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine is c1ccc(-c2cccc(N(c3ccc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)cc3)c3cccc4ccccc34)c2)cc1.

What is the InChIKey of N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine?

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

What are the key properties of N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine?

N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-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[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine is sourced from PubChem (CID 129133893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).