1-(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-yl)-3,4-diphenylpyrrolidine

C36H28NO2P — CID 23592734

About 1-(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-yl)-3,4-diphenylpyrrolidine

1-(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-yl)-3,4-diphenylpyrrolidine (PubChem CID 23592734) has the molecular formula C36H28NO2P and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-(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-yl)-3,4-diphenylpyrrolidine.

Molecular Properties

• Compound Name: 1-(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-yl)-3,4-diphenylpyrrolidine
• PubChem CID: 23592734
• Molecular Formula: C36H28NO2P
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.19
• IUPAC Name: 1-(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-yl)-3,4-diphenylpyrrolidine
• SMILES: c1ccc(C2CN(p3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)CC2c2ccccc2)cc1
• InChI: InChI=1S/C36H28NO2P/c1-3-11-25(12-4-1)31-23-37(24-32(31)26-13-5-2-6-14-26)40-38-33-21-19-27-15-7-9-17-29(27)35(33)36-30-18-10-8-16-28(30)20-22-34(36)39-40/h1-22,31-32H,23-24H2
• InChIKey: APCYNEHGBKECMP-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(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-yl)-3,4-diphenylpyrrolidine?

The IUPAC name of 1-(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-yl)-3,4-diphenylpyrrolidine (CID 23592734) is 1-(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-yl)-3,4-diphenylpyrrolidine.

What is the SMILES notation for 1-(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-yl)-3,4-diphenylpyrrolidine?

The canonical SMILES for 1-(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-yl)-3,4-diphenylpyrrolidine is c1ccc(C2CN(p3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)CC2c2ccccc2)cc1.

What is the InChIKey of 1-(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-yl)-3,4-diphenylpyrrolidine?

The InChIKey is APCYNEHGBKECMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28NO2P/c1-3-11-25(12-4-1)31-23-37(24-32(31)26-13-5-2-6-14-26)40-38-33-21-19-27-15-7-9-17-29(27)35(33)36-30-18-10-8-16-28(30)20-22-34(36)39-40/h1-22,31-32H,23-24H2.

What are the key properties of 1-(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-yl)-3,4-diphenylpyrrolidine?

1-(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-yl)-3,4-diphenylpyrrolidine has a molecular weight of 537.60 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(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-yl)-3,4-diphenylpyrrolidine is sourced from PubChem (CID 23592734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).