CID 177274568

C45H30N3S+3 — CID 177274568

IUPAC—
SMILESc1ccc2c(c1)-c1c3ccccc3cc[n+]1S213(c2ccccc2-c2c4ccccc4cc[n+]21)c1ccccc1-c1c2ccccc2cc[n+]13
InChIInChI=1S/C45H30N3S/c1-4-16-34-31(13-1)25-28-46-43(34)37-19-7-10-22-40(37)49(46,41-23-11-8-20-38(41)44-35-17-5-2-14-32(35)26-29-47(44)49)42-24-12-9-21-39(42)45-36-18-6-3-15-33(36)27-30-48(45)49/h1-30H/q+3
InChIKeyWVTAITYVZXDISJ-UHFFFAOYSA-N
MW644.82 g/mol
LogP9.69
Rot. Bonds

About CID 177274568

CID 177274568 (PubChem CID 177274568) has the molecular formula C45H30N3S+3 and a molecular weight of 644.82 g/mol.

Molecular Properties

Compound NameCID 177274568
PubChem CID177274568
Molecular FormulaC45H30N3S+3
Molecular Weight644.82 g/mol
Exact Mass644.21
IUPAC Name—
SMILESc1ccc2c(c1)-c1c3ccccc3cc[n+]1S213(c2ccccc2-c2c4ccccc4cc[n+]21)c1ccccc1-c1c2ccccc2cc[n+]13
InChIInChI=1S/C45H30N3S/c1-4-16-34-31(13-1)25-28-46-43(34)37-19-7-10-22-40(37)49(46,41-23-11-8-20-38(41)44-35-17-5-2-14-32(35)26-29-47(44)49)42-24-12-9-21-39(42)45-36-18-6-3-15-33(36)27-30-48(45)49/h1-30H/q+3
InChIKeyWVTAITYVZXDISJ-UHFFFAOYSA-N
XLogP9.69
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 177274568 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 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
2-oxido-1-phenylisoquinolin-2-ium
CID 613307
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
1-(4-fluoronaphthalen-1-yl)-2-oxidoisoquinolin-2-ium
CID 138975365
1-naphthalen-1-ylnaphthalene;ruthenium(2+);dichloride
CID 11327769
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123918069

Frequently Asked Questions

What is the IUPAC name of CID 177274568?
The IUPAC name of CID 177274568 (CID 177274568) is not available.
What is the SMILES notation for CID 177274568?
The canonical SMILES for CID 177274568 is c1ccc2c(c1)-c1c3ccccc3cc[n+]1S213(c2ccccc2-c2c4ccccc4cc[n+]21)c1ccccc1-c1c2ccccc2cc[n+]13.
What is the InChIKey of CID 177274568?
The InChIKey is WVTAITYVZXDISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N3S/c1-4-16-34-31(13-1)25-28-46-43(34)37-19-7-10-22-40(37)49(46,41-23-11-8-20-38(41)44-35-17-5-2-14-32(35)26-29-47(44)49)42-24-12-9-21-39(42)45-36-18-6-3-15-33(36)27-30-48(45)49/h1-30H/q+3.
What are the key properties of CID 177274568?
CID 177274568 has a molecular weight of 644.82 g/mol, XLogP of 9.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177274568 is sourced from PubChem (CID 177274568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).