2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene

C30H27N — CID 100959252

IUPAC2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene
SMILES[C-]#[N+]c1c(C(C)C)cc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2)cc1C(C)C
InChIInChI=1S/C30H27N/c1-21(2)28-19-27(20-29(22(3)4)30(28)31-6)18-17-26-15-13-25(14-16-26)12-11-24-9-7-23(5)8-10-24/h7-10,13-16,19-22H,1-5H3
InChIKeyHBJVLVAVURGBGL-UHFFFAOYSA-N
MW401.55 g/mol
LogP7.59
Rot. Bonds2

About 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene

2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene (PubChem CID 100959252) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene
PubChem CID100959252
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene
SMILES[C-]#[N+]c1c(C(C)C)cc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2)cc1C(C)C
InChIInChI=1S/C30H27N/c1-21(2)28-19-27(20-29(22(3)4)30(28)31-6)18-17-26-15-13-25(14-16-26)12-11-24-9-7-23(5)8-10-24/h7-10,13-16,19-22H,1-5H3
InChIKeyHBJVLVAVURGBGL-UHFFFAOYSA-N
XLogP7.59
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum
CID 20609326
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
CID 139123948
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
1-isocyano-2-methyl-3-propan-2-ylbenzene
CID 162773698
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone
CID 91278479
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene (CID 100959252) is 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene is [C-]#[N+]c1c(C(C)C)cc(C#Cc2ccc(C#Cc3ccc(C)cc3)cc2)cc1C(C)C.
What is the InChIKey of 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene?
The InChIKey is HBJVLVAVURGBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N/c1-21(2)28-19-27(20-29(22(3)4)30(28)31-6)18-17-26-15-13-25(14-16-26)12-11-24-9-7-23(5)8-10-24/h7-10,13-16,19-22H,1-5H3.
What are the key properties of 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene?
2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene has a molecular weight of 401.55 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 100959252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).