1,2,3-triethynyl-4,5,6-triphenylbenzene

C30H18 — CID 141148781

IUPAC1,2,3-triethynyl-4,5,6-triphenylbenzene
SMILESC#Cc1c(C#C)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C#C
InChIInChI=1S/C30H18/c1-4-25-26(5-2)28(22-16-10-7-11-17-22)30(24-20-14-9-15-21-24)29(27(25)6-3)23-18-12-8-13-19-23/h1-3,7-21H
InChIKeyDYSIKCPPNAZQQD-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.63
Rot. Bonds3

About 1,2,3-triethynyl-4,5,6-triphenylbenzene

1,2,3-triethynyl-4,5,6-triphenylbenzene (PubChem CID 141148781) has the molecular formula C30H18 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1,2,3-triethynyl-4,5,6-triphenylbenzene.

Molecular Properties

Compound Name1,2,3-triethynyl-4,5,6-triphenylbenzene
PubChem CID141148781
Molecular FormulaC30H18
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name1,2,3-triethynyl-4,5,6-triphenylbenzene
SMILESC#Cc1c(C#C)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C#C
InChIInChI=1S/C30H18/c1-4-25-26(5-2)28(22-16-10-7-11-17-22)30(24-20-14-9-15-21-24)29(27(25)6-3)23-18-12-8-13-19-23/h1-3,7-21H
InChIKeyDYSIKCPPNAZQQD-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.63
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

3-ethynyl-2-phenylbenzonitrile
CID 174660644
2-ethynyl-1,3,5-triphenylbenzene
CID 173113507
4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene
CID 175914549
1-chloro-3-ethynyl-2-phenylbenzene
CID 175239216
1,1'-biphenyl;ethynylphosphane
CID 159292728
5-(4,5-diamino-2-phenylphenyl)-3-ethynyl-4-phenylbenzene-1,2-diamine
CID 88840642
4-phenylpyridine-3,5-dicarbonitrile
CID 66612265
1,2,3,4-tetraphenyltetraphenylene
CID 12596759
1,2,3,4,5,6-hexakis-phenylbenzene;phenylphosphane
CID 158387148
2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 150211011
1-(2,3,4,5,6-pentakis-phenylphenyl)-1-phenylprop-2-yn-1-ol
CID 164675344
1-ethynyl-3-(2,3,4,5-tetraphenylphenyl)azulene
CID 12022935

Frequently Asked Questions

What is the IUPAC name of 1,2,3-triethynyl-4,5,6-triphenylbenzene?
The IUPAC name of 1,2,3-triethynyl-4,5,6-triphenylbenzene (CID 141148781) is 1,2,3-triethynyl-4,5,6-triphenylbenzene.
What is the SMILES notation for 1,2,3-triethynyl-4,5,6-triphenylbenzene?
The canonical SMILES for 1,2,3-triethynyl-4,5,6-triphenylbenzene is C#Cc1c(C#C)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C#C.
What is the InChIKey of 1,2,3-triethynyl-4,5,6-triphenylbenzene?
The InChIKey is DYSIKCPPNAZQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18/c1-4-25-26(5-2)28(22-16-10-7-11-17-22)30(24-20-14-9-15-21-24)29(27(25)6-3)23-18-12-8-13-19-23/h1-3,7-21H.
What are the key properties of 1,2,3-triethynyl-4,5,6-triphenylbenzene?
1,2,3-triethynyl-4,5,6-triphenylbenzene has a molecular weight of 378.47 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triethynyl-4,5,6-triphenylbenzene is sourced from PubChem (CID 141148781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).