CID 171047649

C90H84N4OPt-2 — CID 171047649

IUPAC—

SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]

InChIInChI=1S/C90H84N4O.Pt/c1-54-23-20-24-55(2)82(54)60-44-72-70-52-77-76(89(12,13)40-41-90(77,14)15)51-69(70)65-29-16-17-30-66(65)71-43-59(58-33-36-74-75(46-58)88(10,11)39-38-87(74,8)9)47-80-85(71)93(84(72)73(45-60)83-56(3)25-21-26-57(83)4)53-92(80)62-27-22-28-63(49-62)95-64-34-35-68-67-31-18-19-32-78(67)94(79(68)50-64)81-48-61(37-42-91-81)86(5,6)7;/h16-37,42-48,51-52H,38-41H2,1-15H3;/q-2;/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,46D;

InChIKeyHUFGUOXXSASISP-WWYHUVMASA-N

MW1463.96 g/mol

LogP23.13

Rot. Bonds15

About CID 171047649

CID 171047649 (PubChem CID 171047649) has the molecular formula C90H84N4OPt-2 and a molecular weight of 1463.96 g/mol.

Molecular Properties

Compound Name	CID 171047649
PubChem CID	171047649
Molecular Formula	C90H84N4OPt-2
Molecular Weight	1463.96 g/mol
Exact Mass	1462.82
IUPAC Name	—
SMILES	[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChI	InChI=1S/C90H84N4O.Pt/c1-54-23-20-24-55(2)82(54)60-44-72-70-52-77-76(89(12,13)40-41-90(77,14)15)51-69(70)65-29-16-17-30-66(65)71-43-59(58-33-36-74-75(46-58)88(10,11)39-38-87(74,8)9)47-80-85(71)93(84(72)73(45-60)83-56(3)25-21-26-57(83)4)53-92(80)62-27-22-28-63(49-62)95-64-34-35-68-67-31-18-19-32-78(67)94(79(68)50-64)81-48-61(37-42-91-81)86(5,6)7;/h16-37,42-48,51-52H,38-41H2,1-15H3;/q-2;/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,46D;
InChIKey	HUFGUOXXSASISP-WWYHUVMASA-N
XLogP	23.13
TPSA	35.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	15
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1463.96
LogP ≤ 5	23.13
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171047649?

The IUPAC name of CID 171047649 (CID 171047649) is not available.

What is the SMILES notation for CID 171047649?

The canonical SMILES for CID 171047649 is [2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].

What is the InChIKey of CID 171047649?

The InChIKey is HUFGUOXXSASISP-WWYHUVMASA-N. The full InChI is InChI=1S/C90H84N4O.Pt/c1-54-23-20-24-55(2)82(54)60-44-72-70-52-77-76(89(12,13)40-41-90(77,14)15)51-69(70)65-29-16-17-30-66(65)71-43-59(58-33-36-74-75(46-58)88(10,11)39-38-87(74,8)9)47-80-85(71)93(84(72)73(45-60)83-56(3)25-21-26-57(83)4)53-92(80)62-27-22-28-63(49-62)95-64-34-35-68-67-31-18-19-32-78(67)94(79(68)50-64)81-48-61(37-42-91-81)86(5,6)7;/h16-37,42-48,51-52H,38-41H2,1-15H3;/q-2;/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,46D;.

What are the key properties of CID 171047649?

CID 171047649 has a molecular weight of 1463.96 g/mol, XLogP of 23.13, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047649 is sourced from PubChem (CID 171047649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).