1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)

C44H60O6P2 — CID 160613277

IUPAC1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)
SMILESCC1C=CC=CC1(C)P(O)(O)(O)C1(C)C=CC=CC1C.CC1C=CC=CC1(C)P(O)(O)(O)C1(C)C=CC=CC1C.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C16H25O3P.C12H10/c2*1-13-9-5-7-11-15(13,3)20(17,18,19)16(4)12-8-6-10-14(16)2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2*5-14,17-19H,1-4H3;1-10H
InChIKeyRFTHYTVSIYACNB-UHFFFAOYSA-N
MW746.91 g/mol
LogP9.96
Rot. Bonds5

About 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)

1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane) (PubChem CID 160613277) has the molecular formula C44H60O6P2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane).

Molecular Properties

Compound Name1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)
PubChem CID160613277
Molecular FormulaC44H60O6P2
Molecular Weight746.91 g/mol
Exact Mass746.39
IUPAC Name1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)
SMILESCC1C=CC=CC1(C)P(O)(O)(O)C1(C)C=CC=CC1C.CC1C=CC=CC1(C)P(O)(O)(O)C1(C)C=CC=CC1C.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C16H25O3P.C12H10/c2*1-13-9-5-7-11-15(13,3)20(17,18,19)16(4)12-8-6-10-14(16)2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2*5-14,17-19H,1-4H3;1-10H
InChIKeyRFTHYTVSIYACNB-UHFFFAOYSA-N
XLogP9.96
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 59.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)?
The IUPAC name of 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane) (CID 160613277) is 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane).
What is the SMILES notation for 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)?
The canonical SMILES for 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane) is CC1C=CC=CC1(C)P(O)(O)(O)C1(C)C=CC=CC1C.CC1C=CC=CC1(C)P(O)(O)(O)C1(C)C=CC=CC1C.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)?
The InChIKey is RFTHYTVSIYACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H25O3P.C12H10/c2*1-13-9-5-7-11-15(13,3)20(17,18,19)16(4)12-8-6-10-14(16)2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h2*5-14,17-19H,1-4H3;1-10H.
What are the key properties of 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane)?
1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane) has a molecular weight of 746.91 g/mol, XLogP of 9.96, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;bis(bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-trihydroxy-λ5-phosphane) is sourced from PubChem (CID 160613277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).