CID 171732605

C38H24N3OPt+ — CID 171732605

IUPAC—
SMILESCc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1-n1c3[c-]cccc3c3cccc(c31)O2
InChIInChI=1S/C20H15N2.C18H9NO.Pt/c1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;1-2-8-14-12(6-1)13-7-5-11-17-18(13)19(14)15-9-3-4-10-16(15)20-17;/h2-7,9-14H,1H3;1-7,10-11H;/q-1;-2;+4
InChIKeySYQYNUJYIIROMN-UHFFFAOYSA-N
MW733.71 g/mol
LogP8.30
Rot. Bonds2

About CID 171732605

CID 171732605 (PubChem CID 171732605) has the molecular formula C38H24N3OPt+ and a molecular weight of 733.71 g/mol.

Molecular Properties

Compound NameCID 171732605
PubChem CID171732605
Molecular FormulaC38H24N3OPt+
Molecular Weight733.71 g/mol
Exact Mass733.16
IUPAC Name—
SMILESCc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1-n1c3[c-]cccc3c3cccc(c31)O2
InChIInChI=1S/C20H15N2.C18H9NO.Pt/c1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;1-2-8-14-12(6-1)13-7-5-11-17-18(13)19(14)15-9-3-4-10-16(15)20-17;/h2-7,9-14H,1H3;1-7,10-11H;/q-1;-2;+4
InChIKeySYQYNUJYIIROMN-UHFFFAOYSA-N
XLogP8.30
TPSA22.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.71
LogP ≤ 58.30
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_1', 'substructure': 'N/A'}

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Related Compounds

CID 171732630
CID 171732630
10,10-dimethyl-5-phenyl-4H-benzo[b][1,4]benzazasilin-4-ide;1-(4-methylphenyl)-3-phenyl-2H-benzimidazol-1-ium-2-ide;platinum(4+)
CID 171732700
1-(3-tert-butylphenyl)-3-phenyl-2H-benzimidazol-1-ium-2-ide;9-phenyl-1H-carbazol-1-ide;platinum(4+)
CID 171732606
CID 171732575
CID 171732575
CID 171732590
CID 171732590
CID 171732656
CID 171732656
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
CID 165164157
CID 164796295
CID 164796295
CID 170930505
CID 170930505
2-methyl-6-[2-[[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]methyl]-1H-carbazol-1-id-9-yl]furo[3,2-c]pyridine;platinum
CID 171416036
5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967970
5-[3-[3-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67967957

Frequently Asked Questions

What is the IUPAC name of CID 171732605?
The IUPAC name of CID 171732605 (CID 171732605) is not available.
What is the SMILES notation for CID 171732605?
The canonical SMILES for CID 171732605 is Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].[c-]1cccc2c1-n1c3[c-]cccc3c3cccc(c31)O2.
What is the InChIKey of CID 171732605?
The InChIKey is SYQYNUJYIIROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2.C18H9NO.Pt/c1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;1-2-8-14-12(6-1)13-7-5-11-17-18(13)19(14)15-9-3-4-10-16(15)20-17;/h2-7,9-14H,1H3;1-7,10-11H;/q-1;-2;+4.
What are the key properties of CID 171732605?
CID 171732605 has a molecular weight of 733.71 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171732605 is sourced from PubChem (CID 171732605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).