[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt

C27H36CoN2 — CID 155661815

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Co]
InChIInChI=1S/C27H36N2.Co/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-16,18-21H,1-8H3;
InChIKeyNXMHBJVQCRJKBE-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.84
Rot. Bonds6

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt (PubChem CID 155661815) has the molecular formula C27H36CoN2 and a molecular weight of 447.53 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
PubChem CID155661815
Molecular FormulaC27H36CoN2
Molecular Weight447.53 g/mol
Exact Mass447.22
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Co]
InChIInChI=1S/C27H36N2.Co/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-16,18-21H,1-8H3;
InChIKeyNXMHBJVQCRJKBE-UHFFFAOYSA-N
XLogP7.84
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt (CID 155661815) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Co].
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt?
The InChIKey is NXMHBJVQCRJKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2.Co/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-16,18-21H,1-8H3;.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt has a molecular weight of 447.53 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt is sourced from PubChem (CID 155661815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).