CID 170935897

C60H50N4OPt — CID 170935897

IUPAC—
SMILESCc1cc(C)c(N2C(c3[c-]c(Oc4[c-]c5c(cc4C)c4cc(C)cc6c4n5-c4ncccc4C6(C)C)cc(-c4ccccc4)c3)=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]32)c(C)c1.[Pt+2]
InChIInChI=1S/C60H50N4O.Pt/c1-33-17-19-44-46(24-33)47-25-34(2)18-20-45(47)57-54(44)62-58(64(57)55-38(6)22-35(3)23-39(55)7)42-29-41(40-14-11-10-12-15-40)30-43(31-42)65-53-32-52-48(28-37(53)5)49-26-36(4)27-51-56(49)63(52)59-50(60(51,8)9)16-13-21-61-59;/h10-30,54,57H,1-9H3;/q-2;+2/t54-,57+;/m1./s1
InChIKeyMNCVZKMHPXDFCA-JIGAJHBRSA-N
MW1038.16 g/mol
LogP14.76
Rot. Bonds5

About CID 170935897

CID 170935897 (PubChem CID 170935897) has the molecular formula C60H50N4OPt and a molecular weight of 1038.16 g/mol.

Molecular Properties

Compound NameCID 170935897
PubChem CID170935897
Molecular FormulaC60H50N4OPt
Molecular Weight1038.16 g/mol
Exact Mass1037.36
IUPAC Name—
SMILESCc1cc(C)c(N2C(c3[c-]c(Oc4[c-]c5c(cc4C)c4cc(C)cc6c4n5-c4ncccc4C6(C)C)cc(-c4ccccc4)c3)=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]32)c(C)c1.[Pt+2]
InChIInChI=1S/C60H50N4O.Pt/c1-33-17-19-44-46(24-33)47-25-34(2)18-20-45(47)57-54(44)62-58(64(57)55-38(6)22-35(3)23-39(55)7)42-29-41(40-14-11-10-12-15-40)30-43(31-42)65-53-32-52-48(28-37(53)5)49-26-36(4)27-51-56(49)63(52)59-50(60(51,8)9)16-13-21-61-59;/h10-30,54,57H,1-9H3;/q-2;+2/t54-,57+;/m1./s1
InChIKeyMNCVZKMHPXDFCA-JIGAJHBRSA-N
XLogP14.76
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.16
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 170932203
CID 170932203
(3aS,11bR)-6,9-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole;platinum(2+)
CID 170932323
(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)
CID 170933330
(3aS,8bR)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170933758
CID 170932366
CID 170932366
4-[5-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-2,4-dimethylphenoxy]-5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170933054
CID 170933627
CID 170933627
4-[3-[(1R,9bS)-1-phenyl-5,9b-dihydro-1H-imidazo[5,1-a]isoindol-3-yl]-5-methylphenoxy]-5,10,13,13-tetramethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170935846
(4R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4-(2,4-dimethylpentan-3-yl)-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932360
CID 170935870
CID 170935870
CID 170934538
CID 170934538
(3aS,11bR)-6,9-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3a,11b-dihydrophenanthro[9,10-d]imidazole;platinum(2+)
CID 170932571

Frequently Asked Questions

What is the IUPAC name of CID 170935897?
The IUPAC name of CID 170935897 (CID 170935897) is not available.
What is the SMILES notation for CID 170935897?
The canonical SMILES for CID 170935897 is Cc1cc(C)c(N2C(c3[c-]c(Oc4[c-]c5c(cc4C)c4cc(C)cc6c4n5-c4ncccc4C6(C)C)cc(-c4ccccc4)c3)=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]32)c(C)c1.[Pt+2].
What is the InChIKey of CID 170935897?
The InChIKey is MNCVZKMHPXDFCA-JIGAJHBRSA-N. The full InChI is InChI=1S/C60H50N4O.Pt/c1-33-17-19-44-46(24-33)47-25-34(2)18-20-45(47)57-54(44)62-58(64(57)55-38(6)22-35(3)23-39(55)7)42-29-41(40-14-11-10-12-15-40)30-43(31-42)65-53-32-52-48(28-37(53)5)49-26-36(4)27-51-56(49)63(52)59-50(60(51,8)9)16-13-21-61-59;/h10-30,54,57H,1-9H3;/q-2;+2/t54-,57+;/m1./s1.
What are the key properties of CID 170935897?
CID 170935897 has a molecular weight of 1038.16 g/mol, XLogP of 14.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935897 is sourced from PubChem (CID 170935897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).