N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine

C47H31N3 — CID 129134079

About N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine

N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine (PubChem CID 129134079) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine.

Molecular Properties

• Compound Name: N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine
• PubChem CID: 129134079
• Molecular Formula: C47H31N3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.25
• IUPAC Name: N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)cc3)c3cccc4ccccc34)cn2)cc1
• InChI: InChI=1S/C47H31N3/c1-2-12-33(13-3-1)43-28-27-39(31-48-43)49(44-21-9-16-32-11-6-7-19-40(32)44)37-23-25-38(26-24-37)50-45-22-10-18-34-17-8-20-41(47(34)45)42-29-35-14-4-5-15-36(35)30-46(42)50/h1-31H
• InChIKey: YUNPITRBBLJWMI-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine?

The IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine (CID 129134079) is N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine.

What is the SMILES notation for N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine?

The canonical SMILES for N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine is c1ccc(-c2ccc(N(c3ccc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)cc3)c3cccc4ccccc34)cn2)cc1.

What is the InChIKey of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine?

The InChIKey is YUNPITRBBLJWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-2-12-33(13-3-1)43-28-27-39(31-48-43)49(44-21-9-16-32-11-6-7-19-40(32)44)37-23-25-38(26-24-37)50-45-22-10-18-34-17-8-20-41(47(34)45)42-29-35-14-4-5-15-36(35)30-46(42)50/h1-31H.

What are the key properties of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine?

N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine has a molecular weight of 637.79 g/mol, XLogP of 13.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine is sourced from PubChem (CID 129134079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).