[12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol

C49H52OP2 — CID 59762666

IUPAC[12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol
SMILESCc1cccc(C)c1P(c1cc2c(CO)cc1CCc1ccc(c(P(c3c(C)cccc3C)c3c(C)cccc3C)c1)CC2)c1c(C)cccc1C
InChIInChI=1S/C49H52OP2/c1-31-13-9-14-32(2)46(31)51(47-33(3)15-10-16-34(47)4)44-27-39-21-23-40(44)25-26-41-29-45(42(24-22-39)28-43(41)30-50)52(48-35(5)17-11-18-36(48)6)49-37(7)19-12-20-38(49)8/h9-21,23,27-29,50H,22,24-26,30H2,1-8H3
InChIKeyOEAHNJGCLAKBNE-UHFFFAOYSA-N
MW718.90 g/mol
LogP9.05
Rot. Bonds7

About [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol

[12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol (PubChem CID 59762666) has the molecular formula C49H52OP2 and a molecular weight of 718.90 g/mol. Its IUPAC name is [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol.

Molecular Properties

Compound Name[12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol
PubChem CID59762666
Molecular FormulaC49H52OP2
Molecular Weight718.90 g/mol
Exact Mass718.35
IUPAC Name[12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol
SMILESCc1cccc(C)c1P(c1cc2c(CO)cc1CCc1ccc(c(P(c3c(C)cccc3C)c3c(C)cccc3C)c1)CC2)c1c(C)cccc1C
InChIInChI=1S/C49H52OP2/c1-31-13-9-14-32(2)46(31)51(47-33(3)15-10-16-34(47)4)44-27-39-21-23-40(44)25-26-41-29-45(42(24-22-39)28-43(41)30-50)52(48-35(5)17-11-18-36(48)6)49-37(7)19-12-20-38(49)8/h9-21,23,27-29,50H,22,24-26,30H2,1-8H3
InChIKeyOEAHNJGCLAKBNE-UHFFFAOYSA-N
XLogP9.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol?
The IUPAC name of [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol (CID 59762666) is [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol.
What is the SMILES notation for [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol?
The canonical SMILES for [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol is Cc1cccc(C)c1P(c1cc2c(CO)cc1CCc1ccc(c(P(c3c(C)cccc3C)c3c(C)cccc3C)c1)CC2)c1c(C)cccc1C.
What is the InChIKey of [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol?
The InChIKey is OEAHNJGCLAKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52OP2/c1-31-13-9-14-32(2)46(31)51(47-33(3)15-10-16-34(47)4)44-27-39-21-23-40(44)25-26-41-29-45(42(24-22-39)28-43(41)30-50)52(48-35(5)17-11-18-36(48)6)49-37(7)19-12-20-38(49)8/h9-21,23,27-29,50H,22,24-26,30H2,1-8H3.
What are the key properties of [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol?
[12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol has a molecular weight of 718.90 g/mol, XLogP of 9.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol is sourced from PubChem (CID 59762666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).