CID 168811549

C100H79N5OPt-2 — CID 168811549

About CID 168811549

CID 168811549 (PubChem CID 168811549) has the molecular formula C100H79N5OPt-2 and a molecular weight of 1561.84 g/mol.

Molecular Properties

• Compound Name: CID 168811549
• PubChem CID: 168811549
• Molecular Formula: C100H79N5OPt-2
• Molecular Weight: 1561.84 g/mol
• Exact Mass: 1560.59
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7ccc8c(c7)C(C)(C)c7ccccc7C8(C)C)cccc6-c6ccc7c(c6)C(C)(C)c6ccccc6C7(C)C)c6ccccc65)ccc4)ccc3c3cc4c(cc32)c2ccccc2c2ccccc2c2cccc3c5ccccc5n4c23)c1.[Pt]
• InChI: InChI=1S/C100H79N5O.Pt/c1-96(2,3)63-51-52-101-93(55-63)104-90-57-66(47-48-74(90)78-59-92-77(58-91(78)104)72-32-15-13-30-70(72)69-29-12-14-31-71(69)75-36-26-37-76-73-33-16-21-42-87(73)105(92)95(75)76)106-65-28-24-27-64(56-65)102-60-103(89-44-23-22-43-88(89)102)94-67(61-45-49-83-85(53-61)99(8,9)81-40-19-17-38-79(81)97(83,4)5)34-25-35-68(94)62-46-50-84-86(54-62)100(10,11)82-41-20-18-39-80(82)98(84,6)7;/h12-55,58-59H,1-11H3;/q-2
• InChIKey: LGKUSULDJQIASY-UHFFFAOYSA-N
• XLogP: 24.73
• TPSA: 40.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1561.84
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 168811549?

The IUPAC name of CID 168811549 (CID 168811549) is not available.

What is the SMILES notation for CID 168811549?

The canonical SMILES for CID 168811549 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7ccc8c(c7)C(C)(C)c7ccccc7C8(C)C)cccc6-c6ccc7c(c6)C(C)(C)c6ccccc6C7(C)C)c6ccccc65)ccc4)ccc3c3cc4c(cc32)c2ccccc2c2ccccc2c2cccc3c5ccccc5n4c23)c1.[Pt].

What is the InChIKey of CID 168811549?

The InChIKey is LGKUSULDJQIASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H79N5O.Pt/c1-96(2,3)63-51-52-101-93(55-63)104-90-57-66(47-48-74(90)78-59-92-77(58-91(78)104)72-32-15-13-30-70(72)69-29-12-14-31-71(69)75-36-26-37-76-73-33-16-21-42-87(73)105(92)95(75)76)106-65-28-24-27-64(56-65)102-60-103(89-44-23-22-43-88(89)102)94-67(61-45-49-83-85(53-61)99(8,9)81-40-19-17-38-79(81)97(83,4)5)34-25-35-68(94)62-46-50-84-86(54-62)100(10,11)82-41-20-18-39-80(82)98(84,6)7;/h12-55,58-59H,1-11H3;/q-2;.

What are the key properties of CID 168811549?

CID 168811549 has a molecular weight of 1561.84 g/mol, XLogP of 24.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168811549 is sourced from PubChem (CID 168811549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).