1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide

C40H29OP — CID 135083987

IUPAC1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide
SMILESO=P1(c2ccccc2)C2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C1(c1ccccc1)c1ccccc12
InChIInChI=1S/C40H29OP/c41-42(34-26-14-5-15-27-34)39(32-22-10-3-11-23-32)35-28-16-17-29-36(35)40(42,33-24-12-4-13-25-33)38(31-20-8-2-9-21-31)37(39)30-18-6-1-7-19-30/h1-29H
InChIKeyHSIOCYRHMXNBKV-UHFFFAOYSA-N
MW556.65 g/mol
LogP9.50
Rot. Bonds5

About 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide

1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide (PubChem CID 135083987) has the molecular formula C40H29OP and a molecular weight of 556.65 g/mol. Its IUPAC name is 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide.

Molecular Properties

Compound Name1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide
PubChem CID135083987
Molecular FormulaC40H29OP
Molecular Weight556.65 g/mol
Exact Mass556.20
IUPAC Name1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide
SMILESO=P1(c2ccccc2)C2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C1(c1ccccc1)c1ccccc12
InChIInChI=1S/C40H29OP/c41-42(34-26-14-5-15-27-34)39(32-22-10-3-11-23-32)35-28-16-17-29-36(35)40(42,33-24-12-4-13-25-33)38(31-20-8-2-9-21-31)37(39)30-18-6-1-7-19-30/h1-29H
InChIKeyHSIOCYRHMXNBKV-UHFFFAOYSA-N
XLogP9.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide?
The IUPAC name of 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide (CID 135083987) is 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide.
What is the SMILES notation for 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide?
The canonical SMILES for 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide is O=P1(c2ccccc2)C2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C1(c1ccccc1)c1ccccc12.
What is the InChIKey of 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide?
The InChIKey is HSIOCYRHMXNBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29OP/c41-42(34-26-14-5-15-27-34)39(32-22-10-3-11-23-32)35-28-16-17-29-36(35)40(42,33-24-12-4-13-25-33)38(31-20-8-2-9-21-31)37(39)30-18-6-1-7-19-30/h1-29H.
What are the key properties of 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide?
1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide has a molecular weight of 556.65 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,10,11-pentakis-phenyl-11λ5-phosphatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene 11-oxide is sourced from PubChem (CID 135083987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).