1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene

C45H58O — CID 159634981

IUPAC1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene
SMILESCC.CC.CC.CC.CC#CC.CC#Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C12H10.C9H8.C4H6.4C2H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-9-7-4-3-5-8-9;1-3-4-2;4*1-2/h1-10H;1-10H;3-5,7-8H,1H3;1-2H3;4*1-2H3
InChIKeyMPPVOZZYVVFZLA-UHFFFAOYSA-N
MW614.96 g/mol
LogP14.02
Rot. Bonds3

About 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene

1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene (PubChem CID 159634981) has the molecular formula C45H58O and a molecular weight of 614.96 g/mol. Its IUPAC name is 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene.

Molecular Properties

Compound Name1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene
PubChem CID159634981
Molecular FormulaC45H58O
Molecular Weight614.96 g/mol
Exact Mass614.45
IUPAC Name1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene
SMILESCC.CC.CC.CC.CC#CC.CC#Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C12H10.C9H8.C4H6.4C2H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-9-7-4-3-5-8-9;1-3-4-2;4*1-2/h1-10H;1-10H;3-5,7-8H,1H3;1-2H3;4*1-2H3
InChIKeyMPPVOZZYVVFZLA-UHFFFAOYSA-N
XLogP14.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene?
The IUPAC name of 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene (CID 159634981) is 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene.
What is the SMILES notation for 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene?
The canonical SMILES for 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene is CC.CC.CC.CC.CC#CC.CC#Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene?
The InChIKey is MPPVOZZYVVFZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C12H10.C9H8.C4H6.4C2H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-9-7-4-3-5-8-9;1-3-4-2;4*1-2/h1-10H;1-10H;3-5,7-8H,1H3;1-2H3;4*1-2H3.
What are the key properties of 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene?
1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene has a molecular weight of 614.96 g/mol, XLogP of 14.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene is sourced from PubChem (CID 159634981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).