13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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

C51H40P2 — CID 123315787

About 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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 123315787) has the molecular formula C51H40P2 and a molecular weight of 714.83 g/mol. Its IUPAC name is 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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: 123315787
• Molecular Formula: C51H40P2
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.26
• IUPAC Name: 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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: CC1C=c2c3c(ccc2=CC1)CP(c1ccccc1P1Cc2ccc4ccccc4c2-c2c(ccc4ccccc24)C1)Cc1ccc2ccccc2c1-3
• InChI: InChI=1S/C51H40P2/c1-33-18-19-37-23-27-41-32-53(31-40-26-22-36-12-4-7-15-44(36)50(40)51(41)45(37)28-33)47-17-9-8-16-46(47)52-29-38-24-20-34-10-2-5-13-42(34)48(38)49-39(30-52)25-21-35-11-3-6-14-43(35)49/h2-17,19-28,33H,18,29-32H2,1H3
• InChIKey: YXSPKORJJJVQNR-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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 123315787) is 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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 CC1C=c2c3c(ccc2=CC1)CP(c1ccccc1P1Cc2ccc4ccccc4c2-c2c(ccc4ccccc24)C1)Cc1ccc2ccccc2c1-3.

What is the InChIKey of 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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 YXSPKORJJJVQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40P2/c1-33-18-19-37-23-27-41-32-53(31-40-26-22-36-12-4-7-15-44(36)50(40)51(41)45(37)28-33)47-17-9-8-16-46(47)52-29-38-24-20-34-10-2-5-13-42(34)48(38)49-39(30-52)25-21-35-11-3-6-14-43(35)49/h2-17,19-28,33H,18,29-32H2,1H3.

What are the key properties of 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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 714.83 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(21-methyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,22-nonaen-13-yl)phenyl]-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 123315787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).