CID 167399349

C54H53N4+ — CID 167399349

IUPAC—
SMILESCc1ccc2c(c1)[N@@+]1(C)[CH-][N@+]2(c2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)C1
InChIInChI=1S/C54H53N4/c1-37-23-26-49-50(29-37)57(8)35-58(49,36-57)44-31-42(53(5,6)7)30-43(32-44)54(38-17-11-9-12-18-38,39-19-13-10-14-20-39)41-24-25-46-45-21-15-16-22-47(45)56(48(46)33-41)51-34-40(27-28-55-51)52(2,3)4/h9-35H,36H2,1-8H3/q+1/t57-,58+/m0/s1
InChIKeyHSMOLGLCOPEAJO-GMXNEKCESA-N
MW758.05 g/mol
LogP13.14
Rot. Bonds6

About CID 167399349

CID 167399349 (PubChem CID 167399349) has the molecular formula C54H53N4+ and a molecular weight of 758.05 g/mol.

Molecular Properties

Compound NameCID 167399349
PubChem CID167399349
Molecular FormulaC54H53N4+
Molecular Weight758.05 g/mol
Exact Mass757.43
IUPAC Name—
SMILESCc1ccc2c(c1)[N@@+]1(C)[CH-][N@+]2(c2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)C1
InChIInChI=1S/C54H53N4/c1-37-23-26-49-50(29-37)57(8)35-58(49,36-57)44-31-42(53(5,6)7)30-43(32-44)54(38-17-11-9-12-18-38,39-19-13-10-14-20-39)41-24-25-46-45-21-15-16-22-47(45)56(48(46)33-41)51-34-40(27-28-55-51)52(2,3)4/h9-35H,36H2,1-8H3/q+1/t57-,58+/m0/s1
InChIKeyHSMOLGLCOPEAJO-GMXNEKCESA-N
XLogP13.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.05
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606511
CID 167399482
CID 167399482
CID 167399723
CID 167399723
CID 167399389
CID 167399389
CID 167399469
CID 167399469
CID 167399652
CID 167399652
2-[[3-tert-butyl-5-[4-tert-butyl-3-(4-tert-butylphenyl)-2H-imidazol-1-yl]phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651796
2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171771527
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-(4-tert-butyl-2-pyridinyl)-2-[[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]carbazole
CID 167399505
2-[diphenyl-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]methyl]-9-(4-methyl-2-pyridinyl)carbazole
CID 167399526
CID 167399153
CID 167399153

Frequently Asked Questions

What is the IUPAC name of CID 167399349?
The IUPAC name of CID 167399349 (CID 167399349) is not available.
What is the SMILES notation for CID 167399349?
The canonical SMILES for CID 167399349 is Cc1ccc2c(c1)[N@@+]1(C)[CH-][N@+]2(c2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)C1.
What is the InChIKey of CID 167399349?
The InChIKey is HSMOLGLCOPEAJO-GMXNEKCESA-N. The full InChI is InChI=1S/C54H53N4/c1-37-23-26-49-50(29-37)57(8)35-58(49,36-57)44-31-42(53(5,6)7)30-43(32-44)54(38-17-11-9-12-18-38,39-19-13-10-14-20-39)41-24-25-46-45-21-15-16-22-47(45)56(48(46)33-41)51-34-40(27-28-55-51)52(2,3)4/h9-35H,36H2,1-8H3/q+1/t57-,58+/m0/s1.
What are the key properties of CID 167399349?
CID 167399349 has a molecular weight of 758.05 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399349 is sourced from PubChem (CID 167399349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).