CID 170935662

C46H45N3O2PtS — CID 170935662

IUPAC—
SMILESCc1cc(C)c2c(c1)[C@@]1(C)N=C(c3[c-]c(S(=O)c4[c-]c5c(cc4C)C(C)(C)c4cccc6c7c(C)ccnc7n-5c46)c(C)cc3C)O[C@@]1(C)C2(C)C.[Pt+2]
InChIInChI=1S/C46H45N3O2S.Pt/c1-24-18-29(6)39-34(19-24)45(11)46(12,44(39,9)10)51-42(48-45)31-22-36(27(4)20-26(31)3)52(50)37-23-35-33(21-28(37)5)43(7,8)32-15-13-14-30-38-25(2)16-17-47-41(38)49(35)40(30)32;/h13-21H,1-12H3;/q-2;+2/t45-,46+,52?;/m1./s1
InChIKeyVNRSQFGYBYJYBG-WKDIIIPMSA-N
MW899.03 g/mol
LogP10.18
Rot. Bonds3

About CID 170935662

CID 170935662 (PubChem CID 170935662) has the molecular formula C46H45N3O2PtS and a molecular weight of 899.03 g/mol.

Molecular Properties

Compound NameCID 170935662
PubChem CID170935662
Molecular FormulaC46H45N3O2PtS
Molecular Weight899.03 g/mol
Exact Mass898.29
IUPAC Name—
SMILESCc1cc(C)c2c(c1)[C@@]1(C)N=C(c3[c-]c(S(=O)c4[c-]c5c(cc4C)C(C)(C)c4cccc6c7c(C)ccnc7n-5c46)c(C)cc3C)O[C@@]1(C)C2(C)C.[Pt+2]
InChIInChI=1S/C46H45N3O2S.Pt/c1-24-18-29(6)39-34(19-24)45(11)46(12,44(39,9)10)51-42(48-45)31-22-36(27(4)20-26(31)3)52(50)37-23-35-33(21-28(37)5)43(7,8)32-15-13-14-30-38-25(2)16-17-47-41(38)49(35)40(30)32;/h13-21H,1-12H3;/q-2;+2/t45-,46+,52?;/m1./s1
InChIKeyVNRSQFGYBYJYBG-WKDIIIPMSA-N
XLogP10.18
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.03
LogP ≤ 510.18
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 170932385
CID 170932385
10-[3-[5-[(3aS,8bR)-3a,4,4,5,7,8b-hexamethylindeno[1,2-d][1,3]oxazol-2-yl]-2,4-dimethylbenzene-6-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-7-tert-butylpyrido[3,2-b][1,4]benzoxazine;platinum(2+)
CID 170934039
(3aS,8bR)-3a,4,4,8b-tetramethyl-2-[3-methyl-5-[(13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]phenyl]indeno[1,2-d][1,3]oxazole
CID 170934347
CID 170935390
CID 170935390
CID 170935870
CID 170935870
CID 170933439
CID 170933439
(2S,6R)-4-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-2,6-dimethyl-3-oxa-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),4,10,12-tetraene;platinum(2+)
CID 170932547
17-[3-[(3aR,11bS)-3a,5,7,8,10-pentamethyl-1-(2,4,6-trimethylphenyl)-11bH-phenanthro[9,10-d]imidazol-2-yl]-5-pyridin-2-ylphenoxy]-6,13,13,16-tetramethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 170935919
13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-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-amine
CID 70886309
(3aR,11bS)-2-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-3a,5,7,8,10-pentamethyl-11bH-phenanthro[9,10-d][1,3]oxazole;platinum(2+)
CID 170935615
(3aR,11bS)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(6-tert-butyl-4-methylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]phenyl]-3a,11b-dimethylphenanthro[9,10-d][1,3]oxazole
CID 170932397
CID 170935442
CID 170935442

Frequently Asked Questions

What is the IUPAC name of CID 170935662?
The IUPAC name of CID 170935662 (CID 170935662) is not available.
What is the SMILES notation for CID 170935662?
The canonical SMILES for CID 170935662 is Cc1cc(C)c2c(c1)[C@@]1(C)N=C(c3[c-]c(S(=O)c4[c-]c5c(cc4C)C(C)(C)c4cccc6c7c(C)ccnc7n-5c46)c(C)cc3C)O[C@@]1(C)C2(C)C.[Pt+2].
What is the InChIKey of CID 170935662?
The InChIKey is VNRSQFGYBYJYBG-WKDIIIPMSA-N. The full InChI is InChI=1S/C46H45N3O2S.Pt/c1-24-18-29(6)39-34(19-24)45(11)46(12,44(39,9)10)51-42(48-45)31-22-36(27(4)20-26(31)3)52(50)37-23-35-33(21-28(37)5)43(7,8)32-15-13-14-30-38-25(2)16-17-47-41(38)49(35)40(30)32;/h13-21H,1-12H3;/q-2;+2/t45-,46+,52?;/m1./s1.
What are the key properties of CID 170935662?
CID 170935662 has a molecular weight of 899.03 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935662 is sourced from PubChem (CID 170935662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).