N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C37H26NO2P — CID 71763704

About N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 71763704) has the molecular formula C37H26NO2P and a molecular weight of 547.59 g/mol. Its IUPAC name is N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

• Compound Name: N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• PubChem CID: 71763704
• Molecular Formula: C37H26NO2P
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.17
• IUPAC Name: N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• SMILES: c1ccc(CN(c2ccc3ccccc3c2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1
• InChI: InChI=1S/C37H26NO2P/c1-2-10-26(11-3-1)25-38(31-21-18-27-12-4-5-15-30(27)24-31)41-39-34-22-19-28-13-6-8-16-32(28)36(34)37-33-17-9-7-14-29(33)20-23-35(37)40-41/h1-24H,25H2
• InChIKey: HTQJMDIJFXTGJI-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The IUPAC name of N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 71763704) is N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

What is the SMILES notation for N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The canonical SMILES for N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is c1ccc(CN(c2ccc3ccccc3c2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1.

What is the InChIKey of N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The InChIKey is HTQJMDIJFXTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26NO2P/c1-2-10-26(11-3-1)25-38(31-21-18-27-12-4-5-15-30(27)24-31)41-39-34-22-19-28-13-6-8-16-32(28)36(34)37-33-17-9-7-14-29(33)20-23-35(37)40-41/h1-24H,25H2.

What are the key properties of N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 547.59 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-naphthalen-2-yl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 71763704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).