CID 171047289

C90H72N4OPt-2 — CID 171047289

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc2-3)c([2H])c1[2H].[Pt]

InChIInChI=1S/C90H72N4O.Pt/c1-88(2,3)66-44-45-91-84(54-66)94-81-41-22-21-35-75(81)76-43-42-71(56-82(76)94)95-70-33-23-32-69(55-70)92-57-93-86-73(65-49-67(89(4,5)6)53-68(50-65)90(7,8)9)38-25-40-79(86)78-39-24-37-72(60-30-17-12-18-31-60)85(78)77-36-20-19-34-74(77)80-51-64(52-83(92)87(80)93)63-47-61(58-26-13-10-14-27-58)46-62(48-63)59-28-15-11-16-29-59;/h10-54H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,26D,27D,28D,29D,30D,31D,46D,47D,48D;

InChIKeyYWAFXZIYSSLGFH-XPGKTHQPSA-N

MW1438.78 g/mol

LogP23.13

Rot. Bonds9

About CID 171047289

CID 171047289 (PubChem CID 171047289) has the molecular formula C90H72N4OPt-2 and a molecular weight of 1438.78 g/mol.

Molecular Properties

Compound Name	CID 171047289
PubChem CID	171047289
Molecular Formula	C90H72N4OPt-2
Molecular Weight	1438.78 g/mol
Exact Mass	1437.65
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc2-3)c([2H])c1[2H].[Pt]
InChI	InChI=1S/C90H72N4O.Pt/c1-88(2,3)66-44-45-91-84(54-66)94-81-41-22-21-35-75(81)76-43-42-71(56-82(76)94)95-70-33-23-32-69(55-70)92-57-93-86-73(65-49-67(89(4,5)6)53-68(50-65)90(7,8)9)38-25-40-79(86)78-39-24-37-72(60-30-17-12-18-31-60)85(78)77-36-20-19-34-74(77)80-51-64(52-83(92)87(80)93)63-47-61(58-26-13-10-14-27-58)46-62(48-63)59-28-15-11-16-29-59;/h10-54H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,26D,27D,28D,29D,30D,31D,46D,47D,48D;
InChIKey	YWAFXZIYSSLGFH-XPGKTHQPSA-N
XLogP	23.13
TPSA	35.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.78
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 171047289?

The IUPAC name of CID 171047289 (CID 171047289) is not available.

What is the SMILES notation for CID 171047289?

The canonical SMILES for CID 171047289 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc2-3)c([2H])c1[2H].[Pt].

What is the InChIKey of CID 171047289?

The InChIKey is YWAFXZIYSSLGFH-XPGKTHQPSA-N. The full InChI is InChI=1S/C90H72N4O.Pt/c1-88(2,3)66-44-45-91-84(54-66)94-81-41-22-21-35-75(81)76-43-42-71(56-82(76)94)95-70-33-23-32-69(55-70)92-57-93-86-73(65-49-67(89(4,5)6)53-68(50-65)90(7,8)9)38-25-40-79(86)78-39-24-37-72(60-30-17-12-18-31-60)85(78)77-36-20-19-34-74(77)80-51-64(52-83(92)87(80)93)63-47-61(58-26-13-10-14-27-58)46-62(48-63)59-28-15-11-16-29-59;/h10-54H,1-9H3;/q-2;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,26D,27D,28D,29D,30D,31D,46D,47D,48D;.

What are the key properties of CID 171047289?

CID 171047289 has a molecular weight of 1438.78 g/mol, XLogP of 23.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047289 is sourced from PubChem (CID 171047289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).