1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene

C18H12Cl2 — CID 101383793

IUPAC1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene
SMILESC#C[C@@H](c1ccc(Cl)cc1)[C@@H](C#C)c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h1-2,5-12,17-18H/t17-,18-/m0/s1
InChIKeyBLKSUHFNQBLTKD-ROUUACIJSA-N
MW299.20 g/mol
LogP5.13
Rot. Bonds3

About 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene

1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene (PubChem CID 101383793) has the molecular formula C18H12Cl2 and a molecular weight of 299.20 g/mol. Its IUPAC name is 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene
PubChem CID101383793
Molecular FormulaC18H12Cl2
Molecular Weight299.20 g/mol
Exact Mass298.03
IUPAC Name1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene
SMILESC#C[C@@H](c1ccc(Cl)cc1)[C@@H](C#C)c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h1-2,5-12,17-18H/t17-,18-/m0/s1
InChIKeyBLKSUHFNQBLTKD-ROUUACIJSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.20
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
CID 104865305
(4R)-4-(4-chlorophenyl)hex-5-yn-2-one
CID 134861874
1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine
CID 22996221
1-chloro-4-(dibromomethyl)benzene
CID 3017302
CID 70496086
CID 70496086
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266
1,4-dichlorobenzene;formonitrile
CID 174444870
(4-chlorophenyl)-prop-2-ynoxymethanamine
CID 89378100
azane;1,4-dichlorobenzene
CID 69330361
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
[(R)-(4-chlorophenyl)-cyanomethyl]-dimethylazanium
CID 6999079

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene?
The IUPAC name of 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene (CID 101383793) is 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene?
The canonical SMILES for 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene is C#C[C@@H](c1ccc(Cl)cc1)[C@@H](C#C)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene?
The InChIKey is BLKSUHFNQBLTKD-ROUUACIJSA-N. The full InChI is InChI=1S/C18H12Cl2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h1-2,5-12,17-18H/t17-,18-/m0/s1.
What are the key properties of 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene?
1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene has a molecular weight of 299.20 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene is sourced from PubChem (CID 101383793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).