CID 167399389

C53H49N4+ — CID 167399389

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(C4(c5cccc([N@@+]67[CH-][N@@+](C)(C6)c6ccc(C(C)(C)C)cc67)c5)c5ccccc5-c5ccccc54)cc32)c1
InChIInChI=1S/C53H49N4/c1-51(2,3)35-24-26-48-49(31-35)57(33-56(48,7)34-57)39-16-14-15-37(29-39)53(44-20-11-8-17-40(44)41-18-9-12-21-45(41)53)38-23-25-43-42-19-10-13-22-46(42)55(47(43)30-38)50-32-36(27-28-54-50)52(4,5)6/h8-33H,34H2,1-7H3/q+1/t56-,57+/m0/s1
InChIKeyUQDQXWWZRYBZPU-JBQXKKLXSA-N
MW742.00 g/mol
LogP12.82
Rot. Bonds4

About CID 167399389

CID 167399389 (PubChem CID 167399389) has the molecular formula C53H49N4+ and a molecular weight of 742.00 g/mol.

Molecular Properties

Compound NameCID 167399389
PubChem CID167399389
Molecular FormulaC53H49N4+
Molecular Weight742.00 g/mol
Exact Mass741.40
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(C4(c5cccc([N@@+]67[CH-][N@@+](C)(C6)c6ccc(C(C)(C)C)cc67)c5)c5ccccc5-c5ccccc54)cc32)c1
InChIInChI=1S/C53H49N4/c1-51(2,3)35-24-26-48-49(31-35)57(33-56(48,7)34-57)39-16-14-15-37(29-39)53(44-20-11-8-17-40(44)41-18-9-12-21-45(41)53)38-23-25-43-42-19-10-13-22-46(42)55(47(43)30-38)50-32-36(27-28-54-50)52(4,5)6/h8-33H,34H2,1-7H3/q+1/t56-,57+/m0/s1
InChIKeyUQDQXWWZRYBZPU-JBQXKKLXSA-N
XLogP12.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 512.82
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'}

Analyze CID 167399389 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 167399482
CID 167399482
CID 167399349
CID 167399349
CID 167399428
CID 167399428
2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606679
CID 167399652
CID 167399652
2-[9-[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606627
CID 167399723
CID 167399723
CID 167399153
CID 167399153
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
5'-(4-tert-butyl-2-pyridinyl)-3'-methoxyspiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 177099215
5'-(4-tert-butyl-2-pyridinyl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-3'-ol
CID 177099177
CID 167399469
CID 167399469

Frequently Asked Questions

What is the IUPAC name of CID 167399389?
The IUPAC name of CID 167399389 (CID 167399389) is not available.
What is the SMILES notation for CID 167399389?
The canonical SMILES for CID 167399389 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(C4(c5cccc([N@@+]67[CH-][N@@+](C)(C6)c6ccc(C(C)(C)C)cc67)c5)c5ccccc5-c5ccccc54)cc32)c1.
What is the InChIKey of CID 167399389?
The InChIKey is UQDQXWWZRYBZPU-JBQXKKLXSA-N. The full InChI is InChI=1S/C53H49N4/c1-51(2,3)35-24-26-48-49(31-35)57(33-56(48,7)34-57)39-16-14-15-37(29-39)53(44-20-11-8-17-40(44)41-18-9-12-21-45(41)53)38-23-25-43-42-19-10-13-22-46(42)55(47(43)30-38)50-32-36(27-28-54-50)52(4,5)6/h8-33H,34H2,1-7H3/q+1/t56-,57+/m0/s1.
What are the key properties of CID 167399389?
CID 167399389 has a molecular weight of 742.00 g/mol, XLogP of 12.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399389 is sourced from PubChem (CID 167399389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).