CID 162771228

C68H58N2O2Pt — CID 162771228

IUPAC—

SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]c(Oc3[c-]c(-c4cc(-c5ccc(-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/C68H58N2O2.Pt/c1-40-32-62(69-38-43(40)4)52-33-59(47-14-10-9-11-15-47)45(6)64(34-52)71-53-35-60-57-25-20-49-19-18-48-16-12-13-17-56(48)65(49)67(57)72-66(60)61(36-53)63-37-58(44(5)39-70-63)55-24-22-51(31-42(55)3)54-23-21-50(30-41(54)2)46-26-28-68(7,8)29-27-46;/h9-25,30-33,35,37-39,46H,26-29H2,1-8H3;/q-2;+2/i1D3,4D3,6D3,46D;

InChIKeyGMRFCAMLYXYQAB-VOALMUFISA-N

MW1140.36 g/mol

LogP18.94

Rot. Bonds11

About CID 162771228

CID 162771228 (PubChem CID 162771228) has the molecular formula C68H58N2O2Pt and a molecular weight of 1140.36 g/mol.

Molecular Properties

Compound Name	CID 162771228
PubChem CID	162771228
Molecular Formula	C68H58N2O2Pt
Molecular Weight	1140.36 g/mol
Exact Mass	1139.48
IUPAC Name	—
SMILES	[2H]C([2H])([2H])c1cnc(-c2[c-]c(Oc3[c-]c(-c4cc(-c5ccc(-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/C68H58N2O2.Pt/c1-40-32-62(69-38-43(40)4)52-33-59(47-14-10-9-11-15-47)45(6)64(34-52)71-53-35-60-57-25-20-49-19-18-48-16-12-13-17-56(48)65(49)67(57)72-66(60)61(36-53)63-37-58(44(5)39-70-63)55-24-22-51(31-42(55)3)54-23-21-50(30-41(54)2)46-26-28-68(7,8)29-27-46;/h9-25,30-33,35,37-39,46H,26-29H2,1-8H3;/q-2;+2/i1D3,4D3,6D3,46D;
InChIKey	GMRFCAMLYXYQAB-VOALMUFISA-N
XLogP	18.94
TPSA	48.15 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.36
LogP ≤ 5	18.94
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 162771228?

The IUPAC name of CID 162771228 (CID 162771228) is not available.

What is the SMILES notation for CID 162771228?

The canonical SMILES for CID 162771228 is [2H]C([2H])([2H])c1cnc(-c2[c-]c(Oc3[c-]c(-c4cc(-c5ccc(-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 162771228?

The InChIKey is GMRFCAMLYXYQAB-VOALMUFISA-N. The full InChI is InChI=1S/C68H58N2O2.Pt/c1-40-32-62(69-38-43(40)4)52-33-59(47-14-10-9-11-15-47)45(6)64(34-52)71-53-35-60-57-25-20-49-19-18-48-16-12-13-17-56(48)65(49)67(57)72-66(60)61(36-53)63-37-58(44(5)39-70-63)55-24-22-51(31-42(55)3)54-23-21-50(30-41(54)2)46-26-28-68(7,8)29-27-46;/h9-25,30-33,35,37-39,46H,26-29H2,1-8H3;/q-2;+2/i1D3,4D3,6D3,46D;.

What are the key properties of CID 162771228?

CID 162771228 has a molecular weight of 1140.36 g/mol, XLogP of 18.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162771228 is sourced from PubChem (CID 162771228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).