13-(2-phenylcyclopenta-1,4-dien-1-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-decaene

C31H21O2P — CID 71198464

About 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene

13-(2-phenylcyclopenta-1,4-dien-1-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-decaene (PubChem CID 71198464) has the molecular formula C31H21O2P and a molecular weight of 456.48 g/mol. Its IUPAC name is 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene.

Molecular Properties

• Compound Name: 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene
• PubChem CID: 71198464
• Molecular Formula: C31H21O2P
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.13
• IUPAC Name: 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene
• SMILES: C1=CC(p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)=C(c2ccccc2)C1
• InChI: InChI=1S/C31H21O2P/c1-2-9-21(10-3-1)24-15-8-16-29(24)34-32-27-19-17-22-11-4-6-13-25(22)30(27)31-26-14-7-5-12-23(26)18-20-28(31)33-34/h1-14,16-20H,15H2
• InChIKey: FYOWHBWYXIIHFA-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene?

The IUPAC name of 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene (CID 71198464) is 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene.

What is the SMILES notation for 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene?

The canonical SMILES for 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene is C1=CC(p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)=C(c2ccccc2)C1.

What is the InChIKey of 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene?

The InChIKey is FYOWHBWYXIIHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21O2P/c1-2-9-21(10-3-1)24-15-8-16-29(24)34-32-27-19-17-22-11-4-6-13-25(22)30(27)31-26-14-7-5-12-23(26)18-20-28(31)33-34/h1-14,16-20H,15H2.

What are the key properties of 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene?

13-(2-phenylcyclopenta-1,4-dien-1-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-decaene has a molecular weight of 456.48 g/mol, XLogP of 9.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-phenylcyclopenta-1,4-dien-1-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-decaene is sourced from PubChem (CID 71198464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).