CID 176823756

C76H63N5O2Pt — CID 176823756

About CID 176823756

CID 176823756 (PubChem CID 176823756) has the molecular formula C76H63N5O2Pt and a molecular weight of 1273.45 g/mol.

Molecular Properties

• Compound Name: CID 176823756
• PubChem CID: 176823756
• Molecular Formula: C76H63N5O2Pt
• Molecular Weight: 1273.45 g/mol
• Exact Mass: 1272.46
• IUPAC Name: —
• SMILES: Cc1nc2ccc3oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)[c-]c(Oc5[c-]c(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)ccc5)cc4c3c2c2ccccc12.[Pt+2]
• InChI: InChI=1S/C76H63N5O2.Pt/c1-44(2)58-38-52(49-23-12-10-13-24-49)39-59(45(3)4)72(58)80-67-33-20-18-31-64(67)78-75(80)51-27-22-28-54(37-51)82-55-42-62-71-69(36-35-66-70(71)57-30-17-16-29-56(57)48(9)77-66)83-74(62)63(43-55)76-79-65-32-19-21-34-68(65)81(76)73-60(46(5)6)40-53(41-61(73)47(7)8)50-25-14-11-15-26-50;/h10-36,38-42,44-47H,1-9H3;/q-2;+2
• InChIKey: FJRURMMZWPAKNO-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 70.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.45
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 176823756?

The IUPAC name of CID 176823756 (CID 176823756) is not available.

What is the SMILES notation for CID 176823756?

The canonical SMILES for CID 176823756 is Cc1nc2ccc3oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)[c-]c(Oc5[c-]c(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)ccc5)cc4c3c2c2ccccc12.[Pt+2].

What is the InChIKey of CID 176823756?

The InChIKey is FJRURMMZWPAKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H63N5O2.Pt/c1-44(2)58-38-52(49-23-12-10-13-24-49)39-59(45(3)4)72(58)80-67-33-20-18-31-64(67)78-75(80)51-27-22-28-54(37-51)82-55-42-62-71-69(36-35-66-70(71)57-30-17-16-29-56(57)48(9)77-66)83-74(62)63(43-55)76-79-65-32-19-21-34-68(65)81(76)73-60(46(5)6)40-53(41-61(73)47(7)8)50-25-14-11-15-26-50;/h10-36,38-42,44-47H,1-9H3;/q-2;+2.

What are the key properties of CID 176823756?

CID 176823756 has a molecular weight of 1273.45 g/mol, XLogP of 20.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176823756 is sourced from PubChem (CID 176823756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).