CID 167399482

C55H53N4+ — CID 167399482

IUPAC—
SMILESCc1cc2c(cc1C)[N@@+]1(C)[CH-][N@+]2(c2cc(C(C)(C)C)cc(C3(c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c4ccccc4-c4ccccc43)c2)C1
InChIInChI=1S/C55H53N4/c1-35-26-50-51(27-36(35)2)59(33-58(50,9)34-59)41-29-39(54(6,7)8)28-40(30-41)55(46-19-13-10-16-42(46)43-17-11-14-20-47(43)55)38-22-23-45-44-18-12-15-21-48(44)57(49(45)31-38)52-32-37(24-25-56-52)53(3,4)5/h10-33H,34H2,1-9H3/q+1/t58-,59+/m0/s1
InChIKeyZOFVURYIAVXGIV-XEYXCKRCSA-N
MW770.06 g/mol
LogP13.43
Rot. Bonds4

About CID 167399482

CID 167399482 (PubChem CID 167399482) has the molecular formula C55H53N4+ and a molecular weight of 770.06 g/mol.

Molecular Properties

Compound NameCID 167399482
PubChem CID167399482
Molecular FormulaC55H53N4+
Molecular Weight770.06 g/mol
Exact Mass769.43
IUPAC Name—
SMILESCc1cc2c(cc1C)[N@@+]1(C)[CH-][N@+]2(c2cc(C(C)(C)C)cc(C3(c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c4ccccc4-c4ccccc43)c2)C1
InChIInChI=1S/C55H53N4/c1-35-26-50-51(27-36(35)2)59(33-58(50,9)34-59)41-29-39(54(6,7)8)28-40(30-41)55(46-19-13-10-16-42(46)43-17-11-14-20-47(43)55)38-22-23-45-44-18-12-15-21-48(44)57(49(45)31-38)52-32-37(24-25-56-52)53(3,4)5/h10-33H,34H2,1-9H3/q+1/t58-,59+/m0/s1
InChIKeyZOFVURYIAVXGIV-XEYXCKRCSA-N
XLogP13.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.06
LogP ≤ 513.43
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'}

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Related Compounds

CID 167399389
CID 167399389
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 167399349
CID 167399349
CID 167399428
CID 167399428
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 167399335
CID 167399335
5'-(4-tert-butyl-2-pyridinyl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-3'-ol
CID 177099177
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
CID 167399469
CID 167399469
CID 167399652
CID 167399652
CID 167399723
CID 167399723

Frequently Asked Questions

What is the IUPAC name of CID 167399482?
The IUPAC name of CID 167399482 (CID 167399482) is not available.
What is the SMILES notation for CID 167399482?
The canonical SMILES for CID 167399482 is Cc1cc2c(cc1C)[N@@+]1(C)[CH-][N@+]2(c2cc(C(C)(C)C)cc(C3(c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c4ccccc4-c4ccccc43)c2)C1.
What is the InChIKey of CID 167399482?
The InChIKey is ZOFVURYIAVXGIV-XEYXCKRCSA-N. The full InChI is InChI=1S/C55H53N4/c1-35-26-50-51(27-36(35)2)59(33-58(50,9)34-59)41-29-39(54(6,7)8)28-40(30-41)55(46-19-13-10-16-42(46)43-17-11-14-20-47(43)55)38-22-23-45-44-18-12-15-21-48(44)57(49(45)31-38)52-32-37(24-25-56-52)53(3,4)5/h10-33H,34H2,1-9H3/q+1/t58-,59+/m0/s1.
What are the key properties of CID 167399482?
CID 167399482 has a molecular weight of 770.06 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399482 is sourced from PubChem (CID 167399482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).