CID 146929051

C27H32IrN3- — CID 146929051

IUPAC—
SMILES[2H]c1[c-]c2c(nc(C(C)(C)C([2H])([2H])[2H])n3c2nc2c([2H])c4c(c([2H])c23)C(C)(C)C(C)(C)C4(C)C)c([2H])c1[2H].[Ir]
InChIInChI=1S/C27H32N3.Ir/c1-24(2,3)23-29-19-13-11-10-12-16(19)22-28-20-14-17-18(15-21(20)30(22)23)26(6,7)27(8,9)25(17,4)5;/h10-11,13-15H,1-9H3;/q-1;/i1D3,10D,11D,13D,14D,15D;
InChIKeyKHQBQZOTCRBSQQ-XAIBCRBJSA-N
MW598.84 g/mol
LogP6.73
Rot. Bonds

About CID 146929051

CID 146929051 (PubChem CID 146929051) has the molecular formula C27H32IrN3- and a molecular weight of 598.84 g/mol.

Molecular Properties

Compound NameCID 146929051
PubChem CID146929051
Molecular FormulaC27H32IrN3-
Molecular Weight598.84 g/mol
Exact Mass599.27
IUPAC Name—
SMILES[2H]c1[c-]c2c(nc(C(C)(C)C([2H])([2H])[2H])n3c2nc2c([2H])c4c(c([2H])c23)C(C)(C)C(C)(C)C4(C)C)c([2H])c1[2H].[Ir]
InChIInChI=1S/C27H32N3.Ir/c1-24(2,3)23-29-19-13-11-10-12-16(19)22-28-20-14-17-18(15-21(20)30(22)23)26(6,7)27(8,9)25(17,4)5;/h10-11,13-15H,1-9H3;/q-1;/i1D3,10D,11D,13D,14D,15D;
InChIKeyKHQBQZOTCRBSQQ-XAIBCRBJSA-N
XLogP6.73
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 58224128
6-tert-butyl-3-methylbenzimidazolo[1,2-c]quinazoline
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butane;6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;ethene
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CID 123980496
6-tert-butyl-4-methylbenzimidazolo[1,2-c]quinazoline
CID 70652129
10-[2-[3,5-bis[2-(6-tert-butylbenzimidazolo[1,2-c]quinazolin-10-yl)phenyl]phenyl]phenyl]-6-tert-butylbenzimidazolo[1,2-c]quinazoline
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Frequently Asked Questions

What is the IUPAC name of CID 146929051?
The IUPAC name of CID 146929051 (CID 146929051) is not available.
What is the SMILES notation for CID 146929051?
The canonical SMILES for CID 146929051 is [2H]c1[c-]c2c(nc(C(C)(C)C([2H])([2H])[2H])n3c2nc2c([2H])c4c(c([2H])c23)C(C)(C)C(C)(C)C4(C)C)c([2H])c1[2H].[Ir].
What is the InChIKey of CID 146929051?
The InChIKey is KHQBQZOTCRBSQQ-XAIBCRBJSA-N. The full InChI is InChI=1S/C27H32N3.Ir/c1-24(2,3)23-29-19-13-11-10-12-16(19)22-28-20-14-17-18(15-21(20)30(22)23)26(6,7)27(8,9)25(17,4)5;/h10-11,13-15H,1-9H3;/q-1;/i1D3,10D,11D,13D,14D,15D;.
What are the key properties of CID 146929051?
CID 146929051 has a molecular weight of 598.84 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146929051 is sourced from PubChem (CID 146929051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).