5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide

C34H50NO2P — CID 178044999

IUPAC5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide
SMILESCOc1ccc(OC)c2c1-c1c(C(C)C)cc(C(C)C)cc1C(C)[N-][P+]2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H50NO2P/c1-22(2)25-20-28(23(3)4)32-29(21-25)24(5)35-38(26-14-10-8-11-15-26,27-16-12-9-13-17-27)34-31(37-7)19-18-30(36-6)33(32)34/h18-24,26-27H,8-17H2,1-7H3
InChIKeyHCYAMKSKIHWKEZ-UHFFFAOYSA-N
MW535.75 g/mol
LogP10.29
Rot. Bonds6

About 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide

5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide (PubChem CID 178044999) has the molecular formula C34H50NO2P and a molecular weight of 535.75 g/mol. Its IUPAC name is 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide.

Molecular Properties

Compound Name5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide
PubChem CID178044999
Molecular FormulaC34H50NO2P
Molecular Weight535.75 g/mol
Exact Mass535.36
IUPAC Name5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide
SMILESCOc1ccc(OC)c2c1-c1c(C(C)C)cc(C(C)C)cc1C(C)[N-][P+]2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H50NO2P/c1-22(2)25-20-28(23(3)4)32-29(21-25)24(5)35-38(26-14-10-8-11-15-26,27-16-12-9-13-17-27)34-31(37-7)19-18-30(36-6)33(32)34/h18-24,26-27H,8-17H2,1-7H3
InChIKeyHCYAMKSKIHWKEZ-UHFFFAOYSA-N
XLogP10.29
TPSA32.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide?
The IUPAC name of 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide (CID 178044999) is 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide.
What is the SMILES notation for 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide?
The canonical SMILES for 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide is COc1ccc(OC)c2c1-c1c(C(C)C)cc(C(C)C)cc1C(C)[N-][P+]2(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide?
The InChIKey is HCYAMKSKIHWKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50NO2P/c1-22(2)25-20-28(23(3)4)32-29(21-25)24(5)35-38(26-14-10-8-11-15-26,27-16-12-9-13-17-27)34-31(37-7)19-18-30(36-6)33(32)34/h18-24,26-27H,8-17H2,1-7H3.
What are the key properties of 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide?
5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide has a molecular weight of 535.75 g/mol, XLogP of 10.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dicyclohexyl-1,4-dimethoxy-7-methyl-9,11-di(propan-2-yl)-7H-benzo[d][2,1]benzazaphosphepin-5-ium-6-ide is sourced from PubChem (CID 178044999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).