CID 165161257

C46H37N3OPt — CID 165161257

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4ccccn4)c4cc5c(cc4c3)c3cccc4c6cc(C(C)(C)C)ccc6n5c43)ccc2)c1.[Pt+2]
InChIInChI=1S/C46H37N3O.Pt/c1-45(2,3)30-16-17-42-39(24-30)35-14-10-13-34-38-23-29-22-33(26-37(40-15-7-8-19-47-40)36(29)27-43(38)49(42)44(34)35)50-32-12-9-11-28(21-32)41-25-31(18-20-48-41)46(4,5)6;/h7-20,22-25,27H,1-6H3;/q-2;+2
InChIKeyDBTIWWHKPNDHFZ-UHFFFAOYSA-N
MW842.90 g/mol
LogP12.10
Rot. Bonds4

About CID 165161257

CID 165161257 (PubChem CID 165161257) has the molecular formula C46H37N3OPt and a molecular weight of 842.90 g/mol.

Molecular Properties

Compound NameCID 165161257
PubChem CID165161257
Molecular FormulaC46H37N3OPt
Molecular Weight842.90 g/mol
Exact Mass842.26
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4ccccn4)c4cc5c(cc4c3)c3cccc4c6cc(C(C)(C)C)ccc6n5c43)ccc2)c1.[Pt+2]
InChIInChI=1S/C46H37N3O.Pt/c1-45(2,3)30-16-17-42-39(24-30)35-14-10-13-34-38-23-29-22-33(26-37(40-15-7-8-19-47-40)36(29)27-43(38)49(42)44(34)35)50-32-12-9-11-28(21-32)41-25-31(18-20-48-41)46(4,5)6;/h7-20,22-25,27H,1-6H3;/q-2;+2
InChIKeyDBTIWWHKPNDHFZ-UHFFFAOYSA-N
XLogP12.10
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.90
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[3-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]pyridine;platinum(2+)
CID 153429120
CID 159192079
CID 159192079
2-[3-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]pyridine;palladium(2+)
CID 162451616
CID 158958109
CID 158958109
4-methyl-2-[3-(4-methyl-3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyridine;palladium(2+)
CID 162451623
15-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;platinum(2+)
CID 164939669
3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-6-id-1-yl]isoquinoline;1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]isoquinoline;3-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]isoquinoline;6-(4-tert-butyl-2-pyridinyl)-8-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxy-7H-quinolin-7-ide;2-[3-[[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]oxy]benzene-2-id-1-yl]-1-methylbenzimidazole;pentakis(platinum(2+))
CID 158430680
4-tert-butyl-2-[3-tert-butyl-5-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]pyridine;platinum(2+)
CID 153428839
9-[2-[2-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]-1,8-bis(2-deuteriopropan-2-yl)carbazole;platinum(2+)
CID 171769390
4-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-8-(2,2-dimethylpropyl)-3,7-phenanthroline;platinum(2+)
CID 156667220
CID 162487202
CID 162487202
CID 164803437
CID 164803437

Frequently Asked Questions

What is the IUPAC name of CID 165161257?
The IUPAC name of CID 165161257 (CID 165161257) is not available.
What is the SMILES notation for CID 165161257?
The canonical SMILES for CID 165161257 is CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4ccccn4)c4cc5c(cc4c3)c3cccc4c6cc(C(C)(C)C)ccc6n5c43)ccc2)c1.[Pt+2].
What is the InChIKey of CID 165161257?
The InChIKey is DBTIWWHKPNDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3O.Pt/c1-45(2,3)30-16-17-42-39(24-30)35-14-10-13-34-38-23-29-22-33(26-37(40-15-7-8-19-47-40)36(29)27-43(38)49(42)44(34)35)50-32-12-9-11-28(21-32)41-25-31(18-20-48-41)46(4,5)6;/h7-20,22-25,27H,1-6H3;/q-2;+2.
What are the key properties of CID 165161257?
CID 165161257 has a molecular weight of 842.90 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165161257 is sourced from PubChem (CID 165161257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).