CID 170932318

C55H63N3O2Pt — CID 170932318

IUPAC—
SMILES[2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C(C)(C)C)cc6c7cc(C)cnc7n-5c46)cc(C(C)(C)C)c3)=N[C@@]12C.[Pt+2]
InChIInChI=1S/C55H63N3O2.Pt/c1-30-18-40-39-24-37(51(8,9)10)25-43-47(39)58(48(40)56-29-30)44-26-45(31(2)20-42(44)53(43,14)15)59-38-22-34(21-36(23-38)50(5,6)7)49-57-54(16)27-35-19-32(3)46(52(11,12)13)33(4)41(35)28-55(54,17)60-49;/h18-21,23-25,29H,27-28H2,1-17H3;/q-2;+2/t54-,55-;/m0./s1/i27D2;
InChIKeyPRUAQDCYNXVZAJ-KUXIGJMHSA-N
MW995.22 g/mol
LogP13.43
Rot. Bonds3

About CID 170932318

CID 170932318 (PubChem CID 170932318) has the molecular formula C55H63N3O2Pt and a molecular weight of 995.22 g/mol.

Molecular Properties

Compound NameCID 170932318
PubChem CID170932318
Molecular FormulaC55H63N3O2Pt
Molecular Weight995.22 g/mol
Exact Mass994.47
IUPAC Name—
SMILES[2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C(C)(C)C)cc6c7cc(C)cnc7n-5c46)cc(C(C)(C)C)c3)=N[C@@]12C.[Pt+2]
InChIInChI=1S/C55H63N3O2.Pt/c1-30-18-40-39-24-37(51(8,9)10)25-43-47(39)58(48(40)56-29-30)44-26-45(31(2)20-42(44)53(43,14)15)59-38-22-34(21-36(23-38)50(5,6)7)49-57-54(16)27-35-19-32(3)46(52(11,12)13)33(4)41(35)28-55(54,17)60-49;/h18-21,23-25,29H,27-28H2,1-17H3;/q-2;+2/t54-,55-;/m0./s1/i27D2;
InChIKeyPRUAQDCYNXVZAJ-KUXIGJMHSA-N
XLogP13.43
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.22
LogP ≤ 513.43
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 170935004
CID 170935004
(3aS,9aS)-7-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-3a,6,8,9a-tetramethyl-9H-benzo[f][1,3]benzoxazole;platinum(2+)
CID 170934626
CID 170935686
CID 170935686
CID 170934055
CID 170934055
CID 170934538
CID 170934538
CID 170935390
CID 170935390
CID 170935442
CID 170935442
CID 170934624
CID 170934624
(3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]oxazole;platinum(2+)
CID 170934919
(3aS,7aS)-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-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]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 170932699
CID 170932366
CID 170932366
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,10,13,13,16-pentamethyl-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]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935120

Frequently Asked Questions

What is the IUPAC name of CID 170932318?
The IUPAC name of CID 170932318 (CID 170932318) is not available.
What is the SMILES notation for CID 170932318?
The canonical SMILES for CID 170932318 is [2H]C1([2H])c2cc(C)c(C(C)(C)C)c(C)c2C[C@]2(C)OC(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cc(C(C)(C)C)cc6c7cc(C)cnc7n-5c46)cc(C(C)(C)C)c3)=N[C@@]12C.[Pt+2].
What is the InChIKey of CID 170932318?
The InChIKey is PRUAQDCYNXVZAJ-KUXIGJMHSA-N. The full InChI is InChI=1S/C55H63N3O2.Pt/c1-30-18-40-39-24-37(51(8,9)10)25-43-47(39)58(48(40)56-29-30)44-26-45(31(2)20-42(44)53(43,14)15)59-38-22-34(21-36(23-38)50(5,6)7)49-57-54(16)27-35-19-32(3)46(52(11,12)13)33(4)41(35)28-55(54,17)60-49;/h18-21,23-25,29H,27-28H2,1-17H3;/q-2;+2/t54-,55-;/m0./s1/i27D2;.
What are the key properties of CID 170932318?
CID 170932318 has a molecular weight of 995.22 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170932318 is sourced from PubChem (CID 170932318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).