dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane

C34H49N2O2PS — CID 122440725

IUPACdicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2c(P(C3CCCCC3)C3CCCCC3)nc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C34H49N2O2PS/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)40(37,38)36-32-20-14-13-19-31(32)35-34(36)39(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3
InChIKeyBPAKHABUHHZADN-UHFFFAOYSA-N
MW580.82 g/mol
LogP9.42
Rot. Bonds8

About dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane

dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane (PubChem CID 122440725) has the molecular formula C34H49N2O2PS and a molecular weight of 580.82 g/mol. Its IUPAC name is dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane
PubChem CID122440725
Molecular FormulaC34H49N2O2PS
Molecular Weight580.82 g/mol
Exact Mass580.33
IUPAC Namedicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2c(P(C3CCCCC3)C3CCCCC3)nc3ccccc32)c(C(C)C)c1
InChIInChI=1S/C34H49N2O2PS/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)40(37,38)36-32-20-14-13-19-31(32)35-34(36)39(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3
InChIKeyBPAKHABUHHZADN-UHFFFAOYSA-N
XLogP9.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane?
The IUPAC name of dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane (CID 122440725) is dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane.
What is the SMILES notation for dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane?
The canonical SMILES for dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c(P(C3CCCCC3)C3CCCCC3)nc3ccccc32)c(C(C)C)c1.
What is the InChIKey of dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane?
The InChIKey is BPAKHABUHHZADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N2O2PS/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)40(37,38)36-32-20-14-13-19-31(32)35-34(36)39(27-15-9-7-10-16-27)28-17-11-8-12-18-28/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3.
What are the key properties of dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane?
dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane has a molecular weight of 580.82 g/mol, XLogP of 9.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane is sourced from PubChem (CID 122440725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).