CID 167381817

C40H31N4OPt- — CID 167381817

IUPAC—
SMILESCC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C40H31N4O.Pt/c1-40(2,3)28-12-8-14-30(24-28)43-27-44(43,38-22-7-6-21-37(38)43)31-15-10-17-33(26-31)45-32-16-9-13-29(25-32)42-36-20-5-4-18-34(36)35-19-11-23-41-39(35)42;/h4-24,27H,1-3H3;/q-1;/t43-,44?;/m0./s1
InChIKeyIWGCZYDZKCKYPK-VBLIMTCNSA-N
MW778.79 g/mol
LogP10.21
Rot. Bonds5

About CID 167381817

CID 167381817 (PubChem CID 167381817) has the molecular formula C40H31N4OPt- and a molecular weight of 778.79 g/mol.

Molecular Properties

Compound NameCID 167381817
PubChem CID167381817
Molecular FormulaC40H31N4OPt-
Molecular Weight778.79 g/mol
Exact Mass778.22
IUPAC Name—
SMILESCC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C40H31N4O.Pt/c1-40(2,3)28-12-8-14-30(24-28)43-27-44(43,38-22-7-6-21-37(38)43)31-15-10-17-33(26-31)45-32-16-9-13-29(25-32)42-36-20-5-4-18-34(36)35-19-11-23-41-39(35)42;/h4-24,27H,1-3H3;/q-1;/t43-,44?;/m0./s1
InChIKeyIWGCZYDZKCKYPK-VBLIMTCNSA-N
XLogP10.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.79
LogP ≤ 510.21
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 167399700
CID 167399700
CID 167382506
CID 167382506
CID 167381916
CID 167381916
CID 167382226
CID 167382226
9-[3-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]pyrido[2,3-b]indole;platinum
CID 168783710
CID 167382274
CID 167382274
CID 167381804
CID 167381804
CID 167382276
CID 167382276
CID 167381704
CID 167381704
11-[3-(7-tert-butylpyrido[2,3-b]indol-9-yl)benzene-2-id-1-yl]oxy-2-(2-methylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 164704190
CID 167381828
CID 167381828
CID 167382705
CID 167382705

Frequently Asked Questions

What is the IUPAC name of CID 167381817?
The IUPAC name of CID 167381817 (CID 167381817) is not available.
What is the SMILES notation for CID 167381817?
The canonical SMILES for CID 167381817 is CC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c(-n5c6ccccc6c6cccnc65)ccc4)ccc2)c2ccccc23)c1.[Pt].
What is the InChIKey of CID 167381817?
The InChIKey is IWGCZYDZKCKYPK-VBLIMTCNSA-N. The full InChI is InChI=1S/C40H31N4O.Pt/c1-40(2,3)28-12-8-14-30(24-28)43-27-44(43,38-22-7-6-21-37(38)43)31-15-10-17-33(26-31)45-32-16-9-13-29(25-32)42-36-20-5-4-18-34(36)35-19-11-23-41-39(35)42;/h4-24,27H,1-3H3;/q-1;/t43-,44?;/m0./s1.
What are the key properties of CID 167381817?
CID 167381817 has a molecular weight of 778.79 g/mol, XLogP of 10.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381817 is sourced from PubChem (CID 167381817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).