CID 135084941

C25H38AuClN- — CID 135084941

IUPAC—
SMILESCC1=CC(C)C2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)CC1.Cl[Au]
InChIInChI=1S/C25H38N.Au.ClH/c1-17(2)21-10-9-11-22(18(3)4)23(21)26-16-25(15-24(26,7)8)13-12-19(5)14-20(25)6;;/h9-11,14,16-18,20H,12-13,15H2,1-8H3;;1H/q-1;+1;/p-1
InChIKeyVLVBEVBGRZMTRD-UHFFFAOYSA-M
MW585.01 g/mol
LogP8.13
Rot. Bonds3

About CID 135084941

CID 135084941 (PubChem CID 135084941) has the molecular formula C25H38AuClN- and a molecular weight of 585.01 g/mol.

Molecular Properties

Compound NameCID 135084941
PubChem CID135084941
Molecular FormulaC25H38AuClN-
Molecular Weight585.01 g/mol
Exact Mass584.24
IUPAC Name—
SMILESCC1=CC(C)C2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)CC1.Cl[Au]
InChIInChI=1S/C25H38N.Au.ClH/c1-17(2)21-10-9-11-22(18(3)4)23(21)26-16-25(15-24(26,7)8)13-12-19(5)14-20(25)6;;/h9-11,14,16-18,20H,12-13,15H2,1-8H3;;1H/q-1;+1;/p-1
InChIKeyVLVBEVBGRZMTRD-UHFFFAOYSA-M
XLogP8.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate
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CID 162274111
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CID 58568218
CID 58568218
(5S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4,5-pentamethylpyrrolidine
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2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
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carbanide;chloro-[(2-propan-2-ylphosphanylphenyl)methylidene]ruthenium;2,2,4,4-tetramethyl-1-(2-methyl-6-propan-2-ylphenyl)pyrrolidin-5-ide
CID 170637404
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide
CID 171726507
dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
CID 162458942
CID 71560960
CID 71560960
1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-5-(trichloromethyl)pyrrolidine
CID 132545970
2-[2,6-di(propan-2-yl)phenyl]-1,3,3-trimethyl-2-azoniaspiro[4.5]dec-1-ene
CID 122595108
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
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Frequently Asked Questions

What is the IUPAC name of CID 135084941?
The IUPAC name of CID 135084941 (CID 135084941) is not available.
What is the SMILES notation for CID 135084941?
The canonical SMILES for CID 135084941 is CC1=CC(C)C2([CH-]N(c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)CC1.Cl[Au].
What is the InChIKey of CID 135084941?
The InChIKey is VLVBEVBGRZMTRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38N.Au.ClH/c1-17(2)21-10-9-11-22(18(3)4)23(21)26-16-25(15-24(26,7)8)13-12-19(5)14-20(25)6;;/h9-11,14,16-18,20H,12-13,15H2,1-8H3;;1H/q-1;+1;/p-1.
What are the key properties of CID 135084941?
CID 135084941 has a molecular weight of 585.01 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135084941 is sourced from PubChem (CID 135084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).