CID 162771188

C69H72N2O2Pt — CID 162771188

IUPAC—

SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]c(Oc3[c-]c(-c4cc(C5CCC(C)(C6CCC(C7([2H])CCC(C)(C)CC7)CC6C)CC5C)c(C)cn4)c4oc5c(ccc6ccc7ccccc7c65)c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H].[Pt+2]

InChIInChI=1S/C69H72N2O2.Pt/c1-41-32-62(70-39-44(41)4)52-33-58(48-15-11-10-12-16-48)46(6)64(34-52)72-53-35-59-56-23-21-50-20-19-49-17-13-14-18-55(49)65(50)67(56)73-66(59)60(36-53)63-37-57(45(5)40-71-63)54-27-30-69(9,38-43(54)3)61-24-22-51(31-42(61)2)47-25-28-68(7,8)29-26-47;/h10-21,23,32-33,35,37,39-40,42-43,47,51,54,61H,22,24-31,38H2,1-9H3;/q-2;+2/i1D3,4D3,6D3,47D;

InChIKeyDIAYDDDUOVFREX-OXGVVZGHSA-N

MW1166.49 g/mol

LogP19.49

Rot. Bonds11

About CID 162771188

CID 162771188 (PubChem CID 162771188) has the molecular formula C69H72N2O2Pt and a molecular weight of 1166.49 g/mol.

Molecular Properties

Compound Name	CID 162771188
PubChem CID	162771188
Molecular Formula	C69H72N2O2Pt
Molecular Weight	1166.49 g/mol
Exact Mass	1165.59
IUPAC Name	—
SMILES	[2H]C([2H])([2H])c1cnc(-c2[c-]c(Oc3[c-]c(-c4cc(C5CCC(C)(C6CCC(C7([2H])CCC(C)(C)CC7)CC6C)CC5C)c(C)cn4)c4oc5c(ccc6ccc7ccccc7c65)c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H].[Pt+2]
InChI	InChI=1S/C69H72N2O2.Pt/c1-41-32-62(70-39-44(41)4)52-33-58(48-15-11-10-12-16-48)46(6)64(34-52)72-53-35-59-56-23-21-50-20-19-49-17-13-14-18-55(49)65(50)67(56)73-66(59)60(36-53)63-37-57(45(5)40-71-63)54-27-30-69(9,38-43(54)3)61-24-22-51(31-42(61)2)47-25-28-68(7,8)29-26-47;/h10-21,23,32-33,35,37,39-40,42-43,47,51,54,61H,22,24-31,38H2,1-9H3;/q-2;+2/i1D3,4D3,6D3,47D;
InChIKey	DIAYDDDUOVFREX-OXGVVZGHSA-N
XLogP	19.49
TPSA	48.15 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.49
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162771188?

The IUPAC name of CID 162771188 (CID 162771188) is not available.

What is the SMILES notation for CID 162771188?

The canonical SMILES for CID 162771188 is [2H]C([2H])([2H])c1cnc(-c2[c-]c(Oc3[c-]c(-c4cc(C5CCC(C)(C6CCC(C7([2H])CCC(C)(C)CC7)CC6C)CC5C)c(C)cn4)c4oc5c(ccc6ccc7ccccc7c65)c4c3)c(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C([2H])([2H])[2H].[Pt+2].

What is the InChIKey of CID 162771188?

The InChIKey is DIAYDDDUOVFREX-OXGVVZGHSA-N. The full InChI is InChI=1S/C69H72N2O2.Pt/c1-41-32-62(70-39-44(41)4)52-33-58(48-15-11-10-12-16-48)46(6)64(34-52)72-53-35-59-56-23-21-50-20-19-49-17-13-14-18-55(49)65(50)67(56)73-66(59)60(36-53)63-37-57(45(5)40-71-63)54-27-30-69(9,38-43(54)3)61-24-22-51(31-42(61)2)47-25-28-68(7,8)29-26-47;/h10-21,23,32-33,35,37,39-40,42-43,47,51,54,61H,22,24-31,38H2,1-9H3;/q-2;+2/i1D3,4D3,6D3,47D;.

What are the key properties of CID 162771188?

CID 162771188 has a molecular weight of 1166.49 g/mol, XLogP of 19.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162771188 is sourced from PubChem (CID 162771188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).