2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene

C50H40S2 — CID 145380834

IUPAC2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene
SMILESCC(C1C=CC(c2ccc(C3C#CC=CC3)s2)=CC1)[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)s2)cc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C50H40S2/c1-34(36-24-26-40(27-25-36)50-31-29-48(52-50)38-14-6-3-7-15-38)45(46-33-41-16-8-9-17-42(41)43-18-10-11-19-44(43)46)32-35-20-22-39(23-21-35)49-30-28-47(51-49)37-12-4-2-5-13-37/h2-6,8-13,16-24,26-31,33-34,36,38,45H,14,25,32H2,1H3/t34?,36?,38?,45-/m1/s1
InChIKeyUFLMHOJKRBDKJL-VFPRTYBNSA-N
MW705.00 g/mol
LogP14.12
Rot. Bonds9

About 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene

2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene (PubChem CID 145380834) has the molecular formula C50H40S2 and a molecular weight of 705.00 g/mol. Its IUPAC name is 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene.

Molecular Properties

Compound Name2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene
PubChem CID145380834
Molecular FormulaC50H40S2
Molecular Weight705.00 g/mol
Exact Mass704.26
IUPAC Name2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene
SMILESCC(C1C=CC(c2ccc(C3C#CC=CC3)s2)=CC1)[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)s2)cc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C50H40S2/c1-34(36-24-26-40(27-25-36)50-31-29-48(52-50)38-14-6-3-7-15-38)45(46-33-41-16-8-9-17-42(41)43-18-10-11-19-44(43)46)32-35-20-22-39(23-21-35)49-30-28-47(51-49)37-12-4-2-5-13-37/h2-6,8-13,16-24,26-31,33-34,36,38,45H,14,25,32H2,1H3/t34?,36?,38?,45-/m1/s1
InChIKeyUFLMHOJKRBDKJL-VFPRTYBNSA-N
XLogP14.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.00
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene
CID 142352355
2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
CID 143844026
(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine
CID 143851052
2-(3-methylphenyl)-5-naphthalen-1-ylthiophene
CID 59500404
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441
2-cyclohexa-2,4-dien-1-yl-5-phenylthiophene
CID 77475574
N-[4-[5-(4-methylcyclohexa-1,5-dien-1-yl)thiophen-2-yl]phenyl]-N-[(2E)-penta-2,4-dien-2-yl]-4-phenylaniline
CID 144874400
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 129044308
6-propan-2-ylbenzo[a]anthracene
CID 90474215
1-propan-2-ylphenanthrene
CID 12628671
N-methyl-1-(5-phenylthiophen-2-yl)ethanamine
CID 43288011
2-[4-[2-(10-naphthalen-2-ylanthracen-9-yl)-10-[4-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene
CID 58963498

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene?
The IUPAC name of 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene (CID 145380834) is 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene.
What is the SMILES notation for 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene?
The canonical SMILES for 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene is CC(C1C=CC(c2ccc(C3C#CC=CC3)s2)=CC1)[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)s2)cc1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene?
The InChIKey is UFLMHOJKRBDKJL-VFPRTYBNSA-N. The full InChI is InChI=1S/C50H40S2/c1-34(36-24-26-40(27-25-36)50-31-29-48(52-50)38-14-6-3-7-15-38)45(46-33-41-16-8-9-17-42(41)43-18-10-11-19-44(43)46)32-35-20-22-39(23-21-35)49-30-28-47(51-49)37-12-4-2-5-13-37/h2-6,8-13,16-24,26-31,33-34,36,38,45H,14,25,32H2,1H3/t34?,36?,38?,45-/m1/s1.
What are the key properties of 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene?
2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene has a molecular weight of 705.00 g/mol, XLogP of 14.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-4-en-2-yn-1-yl-5-[4-[(3R)-3-phenanthren-9-yl-4-[4-(5-phenylthiophen-2-yl)phenyl]butan-2-yl]cyclohexa-1,5-dien-1-yl]thiophene is sourced from PubChem (CID 145380834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).