20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide

C50H33O2P2+ — CID 91256515

IUPAC20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc21)[P+](O)(c1ccccc1)c1ccccc1-5
InChIInChI=1S/C50H33O2P2/c51-53(35-21-9-3-10-22-35)45-27-15-13-25-37(45)39-29-41-43(31-47(39)53)50(34-19-7-2-8-20-34)44-32-48-40(30-42(44)49(41)33-17-5-1-6-18-33)38-26-14-16-28-46(38)54(48,52)36-23-11-4-12-24-36/h1-32,51H/q+1
InChIKeyWCFMYDXVOURNTE-UHFFFAOYSA-N
MW727.76 g/mol
LogP10.13
Rot. Bonds4

About 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide

20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide (PubChem CID 91256515) has the molecular formula C50H33O2P2+ and a molecular weight of 727.76 g/mol. Its IUPAC name is 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide.

Molecular Properties

Compound Name20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide
PubChem CID91256515
Molecular FormulaC50H33O2P2+
Molecular Weight727.76 g/mol
Exact Mass727.20
IUPAC Name20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc21)[P+](O)(c1ccccc1)c1ccccc1-5
InChIInChI=1S/C50H33O2P2/c51-53(35-21-9-3-10-22-35)45-27-15-13-25-37(45)39-29-41-43(31-47(39)53)50(34-19-7-2-8-20-34)44-32-48-40(30-42(44)49(41)33-17-5-1-6-18-33)38-26-14-16-28-46(38)54(48,52)36-23-11-4-12-24-36/h1-32,51H/q+1
InChIKeyWCFMYDXVOURNTE-UHFFFAOYSA-N
XLogP10.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.76
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide?
The IUPAC name of 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide (CID 91256515) is 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide.
What is the SMILES notation for 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide?
The canonical SMILES for 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide is O=P1(c2ccccc2)c2ccccc2-c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc21)[P+](O)(c1ccccc1)c1ccccc1-5.
What is the InChIKey of 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide?
The InChIKey is WCFMYDXVOURNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33O2P2/c51-53(35-21-9-3-10-22-35)45-27-15-13-25-37(45)39-29-41-43(31-47(39)53)50(34-19-7-2-8-20-34)44-32-48-40(30-42(44)49(41)33-17-5-1-6-18-33)38-26-14-16-28-46(38)54(48,52)36-23-11-4-12-24-36/h1-32,51H/q+1.
What are the key properties of 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide?
20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide has a molecular weight of 727.76 g/mol, XLogP of 10.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxy-2,12,16,20-tetraphenyl-12λ5-phospha-20-phosphoniaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene 12-oxide is sourced from PubChem (CID 91256515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).