CID 167399438

C46H37N4O+ — CID 167399438

IUPAC—
SMILESCc1cc(Oc2cc(-c3ccccc3)c3c4ccccc4n(-c4ccccn4)c3c2)cc([N@@+]23[CH-][N@@+](c4ccccc4)(C2)c2cc(C)c(C)cc23)c1
InChIInChI=1S/C46H37N4O/c1-31-22-36(50-29-49(30-50,35-16-8-5-9-17-35)43-24-32(2)33(3)25-44(43)50)26-37(23-31)51-38-27-40(34-14-6-4-7-15-34)46-39-18-10-11-19-41(39)48(42(46)28-38)45-20-12-13-21-47-45/h4-29H,30H2,1-3H3/q+1/t49-,50+/m0/s1
InChIKeyMXANYNWDNSDRSN-LOYCUKJKSA-N
MW661.83 g/mol
LogP11.95
Rot. Bonds6

About CID 167399438

CID 167399438 (PubChem CID 167399438) has the molecular formula C46H37N4O+ and a molecular weight of 661.83 g/mol.

Molecular Properties

Compound NameCID 167399438
PubChem CID167399438
Molecular FormulaC46H37N4O+
Molecular Weight661.83 g/mol
Exact Mass661.30
IUPAC Name—
SMILESCc1cc(Oc2cc(-c3ccccc3)c3c4ccccc4n(-c4ccccn4)c3c2)cc([N@@+]23[CH-][N@@+](c4ccccc4)(C2)c2cc(C)c(C)cc23)c1
InChIInChI=1S/C46H37N4O/c1-31-22-36(50-29-49(30-50,35-16-8-5-9-17-35)43-24-32(2)33(3)25-44(43)50)26-37(23-31)51-38-27-40(34-14-6-4-7-15-34)46-39-18-10-11-19-41(39)48(42(46)28-38)45-20-12-13-21-47-45/h4-29H,30H2,1-3H3/q+1/t49-,50+/m0/s1
InChIKeyMXANYNWDNSDRSN-LOYCUKJKSA-N
XLogP11.95
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 167399438 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

2-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)phenoxy]-4-phenyl-9-pyridin-2-ylcarbazole
CID 155606709
2-[3-(5,6-dimethyl-3-phenyl-2H-benzimidazol-1-yl)-5-methylphenoxy]-9-pyridin-2-ylcarbazole
CID 155606559
2-[3-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-5-methylphenoxy]-9-pyridin-2-ylcarbazole
CID 155606545
CID 167399153
CID 167399153
8-phenyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611360
2-methyl-4,9-diphenylcarbazole
CID 134488069
8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411649
CID 167382638
CID 167382638
5,7-diphenyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611490
4-(4-tert-butyl-2-methylphenyl)-9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazole
CID 162771187
6-(3-isoquinolin-3-yl-5-methylphenoxy)-9-pyridin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 160643943
6-[3-(9-pyridin-2-ylcarbazol-2-yl)oxy-5-(2,4,6-trimethylphenyl)phenyl]-5H-imidazo[1,2-c]quinazoline
CID 162771944

Frequently Asked Questions

What is the IUPAC name of CID 167399438?
The IUPAC name of CID 167399438 (CID 167399438) is not available.
What is the SMILES notation for CID 167399438?
The canonical SMILES for CID 167399438 is Cc1cc(Oc2cc(-c3ccccc3)c3c4ccccc4n(-c4ccccn4)c3c2)cc([N@@+]23[CH-][N@@+](c4ccccc4)(C2)c2cc(C)c(C)cc23)c1.
What is the InChIKey of CID 167399438?
The InChIKey is MXANYNWDNSDRSN-LOYCUKJKSA-N. The full InChI is InChI=1S/C46H37N4O/c1-31-22-36(50-29-49(30-50,35-16-8-5-9-17-35)43-24-32(2)33(3)25-44(43)50)26-37(23-31)51-38-27-40(34-14-6-4-7-15-34)46-39-18-10-11-19-41(39)48(42(46)28-38)45-20-12-13-21-47-45/h4-29H,30H2,1-3H3/q+1/t49-,50+/m0/s1.
What are the key properties of CID 167399438?
CID 167399438 has a molecular weight of 661.83 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399438 is sourced from PubChem (CID 167399438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).