CID 177303821

C56H45N4O2Pt-3 — CID 177303821

IUPAC—

SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3[c-]c1n2-c1cc(C(C)(C)C)c(cn1)-c1ccc(cc1)Oc1ccc(cc1)-c1cc(C([2H])([2H])C(C)C)ccc1N1[CH-]N(c2[c-]c(ccc2)O3)c2ccccc21.[Pt]

InChIInChI=1S/C56H45N4O2.Pt/c1-36(2)29-37-17-28-50-47(30-37)38-18-22-41(23-19-38)61-42-24-20-39(21-25-42)48-34-57-55(33-49(48)56(3,4)5)60-51-14-7-6-13-45(51)46-27-26-44(32-54(46)60)62-43-12-10-11-40(31-43)58-35-59(50)53-16-9-8-15-52(53)58;/h6-28,30,33-36H,29H2,1-5H3;/q-3;/i6D,7D,13D,14D,29D2;

InChIKeyCBVBEVWCZPEFHS-CHJQHIBISA-N

MW1007.12 g/mol

LogP14.91

Rot. Bonds2

About CID 177303821

CID 177303821 (PubChem CID 177303821) has the molecular formula C56H45N4O2Pt-3 and a molecular weight of 1007.12 g/mol.

Molecular Properties

Compound Name	CID 177303821
PubChem CID	177303821
Molecular Formula	C56H45N4O2Pt-3
Molecular Weight	1007.12 g/mol
Exact Mass	1006.36
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3[c-]c1n2-c1cc(C(C)(C)C)c(cn1)-c1ccc(cc1)Oc1ccc(cc1)-c1cc(C([2H])([2H])C(C)C)ccc1N1[CH-]N(c2[c-]c(ccc2)O3)c2ccccc21.[Pt]
InChI	InChI=1S/C56H45N4O2.Pt/c1-36(2)29-37-17-28-50-47(30-37)38-18-22-41(23-19-38)61-42-24-20-39(21-25-42)48-34-57-55(33-49(48)56(3,4)5)60-51-14-7-6-13-45(51)46-27-26-44(32-54(46)60)62-43-12-10-11-40(31-43)58-35-59(50)53-16-9-8-15-52(53)58;/h6-28,30,33-36H,29H2,1-5H3;/q-3;/i6D,7D,13D,14D,29D2;
InChIKey	CBVBEVWCZPEFHS-CHJQHIBISA-N
XLogP	14.91
TPSA	42.76 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.12
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 177303821?

The IUPAC name of CID 177303821 (CID 177303821) is not available.

What is the SMILES notation for CID 177303821?

The canonical SMILES for CID 177303821 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3[c-]c1n2-c1cc(C(C)(C)C)c(cn1)-c1ccc(cc1)Oc1ccc(cc1)-c1cc(C([2H])([2H])C(C)C)ccc1N1[CH-]N(c2[c-]c(ccc2)O3)c2ccccc21.[Pt].

What is the InChIKey of CID 177303821?

The InChIKey is CBVBEVWCZPEFHS-CHJQHIBISA-N. The full InChI is InChI=1S/C56H45N4O2.Pt/c1-36(2)29-37-17-28-50-47(30-37)38-18-22-41(23-19-38)61-42-24-20-39(21-25-42)48-34-57-55(33-49(48)56(3,4)5)60-51-14-7-6-13-45(51)46-27-26-44(32-54(46)60)62-43-12-10-11-40(31-43)58-35-59(50)53-16-9-8-15-52(53)58;/h6-28,30,33-36H,29H2,1-5H3;/q-3;/i6D,7D,13D,14D,29D2;.

What are the key properties of CID 177303821?

CID 177303821 has a molecular weight of 1007.12 g/mol, XLogP of 14.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177303821 is sourced from PubChem (CID 177303821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).