10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide

C26H16ClOP — CID 177433612

IUPAC10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c1c1ccccc1c1cc(Cl)ccc21
InChIInChI=1S/C26H16ClOP/c27-17-14-15-20-23(16-17)19-10-4-5-11-21(19)26-25(20)22-12-6-7-13-24(22)29(26,28)18-8-2-1-3-9-18/h1-16H
InChIKeyWFUCANHQHNVXFI-UHFFFAOYSA-N
MW410.84 g/mol
LogP6.27
Rot. Bonds1

About 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide

10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide (PubChem CID 177433612) has the molecular formula C26H16ClOP and a molecular weight of 410.84 g/mol. Its IUPAC name is 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide.

Molecular Properties

Compound Name10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide
PubChem CID177433612
Molecular FormulaC26H16ClOP
Molecular Weight410.84 g/mol
Exact Mass410.06
IUPAC Name10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c1c1ccccc1c1cc(Cl)ccc21
InChIInChI=1S/C26H16ClOP/c27-17-14-15-20-23(16-17)19-10-4-5-11-21(19)26-25(20)22-12-6-7-13-24(22)29(26,28)18-8-2-1-3-9-18/h1-16H
InChIKeyWFUCANHQHNVXFI-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.84
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide?
The IUPAC name of 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide (CID 177433612) is 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide.
What is the SMILES notation for 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide?
The canonical SMILES for 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide is O=P1(c2ccccc2)c2ccccc2-c2c1c1ccccc1c1cc(Cl)ccc21.
What is the InChIKey of 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide?
The InChIKey is WFUCANHQHNVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClOP/c27-17-14-15-20-23(16-17)19-10-4-5-11-21(19)26-25(20)22-12-6-7-13-24(22)29(26,28)18-8-2-1-3-9-18/h1-16H.
What are the key properties of 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide?
10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide has a molecular weight of 410.84 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-21-phenyl-21λ5-phosphapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene 21-oxide is sourced from PubChem (CID 177433612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).