CID 158562806

C77H57N14O2Pt2+ — CID 158562806

IUPAC—
SMILESCC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1nccc3c1c1n2cc[n+]1C3.[Pt+2].[Pt+2]
InChIInChI=1S/C30H21N5O.C29H20N6O.C18H16N3.2Pt/c1-19(2)23-10-6-13-27-28(23)29-24(30-33-25-11-3-4-12-26(25)35(27)30)17-22(18-31-29)36-21-9-5-8-20(16-21)34-15-7-14-32-34;1-18(2)22-7-5-10-26-27(22)28-23(29-33-24-8-3-4-9-25(24)35(26)29)14-21(17-31-28)36-20-13-19(15-30-16-20)34-12-6-11-32-34;1-11(2)13-4-3-5-14-16(13)17-15-12(6-7-19-17)10-20-8-9-21(14)18(15)20;;/h3-15,18-19H,1-2H3;3-12,15-18H,1-2H3;3-9,11H,10H2,1-2H3;;/q2*-2;+1;2*+2
InChIKeyYCBAXTDEGMVOGJ-UHFFFAOYSA-N
MW1600.55 g/mol
LogP16.58
Rot. Bonds9

About CID 158562806

CID 158562806 (PubChem CID 158562806) has the molecular formula C77H57N14O2Pt2+ and a molecular weight of 1600.55 g/mol.

Molecular Properties

Compound NameCID 158562806
PubChem CID158562806
Molecular FormulaC77H57N14O2Pt2+
Molecular Weight1600.55 g/mol
Exact Mass1599.41
IUPAC Name—
SMILESCC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1nccc3c1c1n2cc[n+]1C3.[Pt+2].[Pt+2]
InChIInChI=1S/C30H21N5O.C29H20N6O.C18H16N3.2Pt/c1-19(2)23-10-6-13-27-28(23)29-24(30-33-25-11-3-4-12-26(25)35(27)30)17-22(18-31-29)36-21-9-5-8-20(16-21)34-15-7-14-32-34;1-18(2)22-7-5-10-26-27(22)28-23(29-33-24-8-3-4-9-25(24)35(26)29)14-21(17-31-28)36-20-13-19(15-30-16-20)34-12-6-11-32-34;1-11(2)13-4-3-5-14-16(13)17-15-12(6-7-19-17)10-20-8-9-21(14)18(15)20;;/h3-15,18-19H,1-2H3;3-12,15-18H,1-2H3;3-9,11H,10H2,1-2H3;;/q2*-2;+1;2*+2
InChIKeyYCBAXTDEGMVOGJ-UHFFFAOYSA-N
XLogP16.58
TPSA148.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.55
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158562806?
The IUPAC name of CID 158562806 (CID 158562806) is not available.
What is the SMILES notation for CID 158562806?
The canonical SMILES for CID 158562806 is CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4cccn4)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1nccc3c1c1n2cc[n+]1C3.[Pt+2].[Pt+2].
What is the InChIKey of CID 158562806?
The InChIKey is YCBAXTDEGMVOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O.C29H20N6O.C18H16N3.2Pt/c1-19(2)23-10-6-13-27-28(23)29-24(30-33-25-11-3-4-12-26(25)35(27)30)17-22(18-31-29)36-21-9-5-8-20(16-21)34-15-7-14-32-34;1-18(2)22-7-5-10-26-27(22)28-23(29-33-24-8-3-4-9-25(24)35(26)29)14-21(17-31-28)36-20-13-19(15-30-16-20)34-12-6-11-32-34;1-11(2)13-4-3-5-14-16(13)17-15-12(6-7-19-17)10-20-8-9-21(14)18(15)20;;/h3-15,18-19H,1-2H3;3-12,15-18H,1-2H3;3-9,11H,10H2,1-2H3;;/q2*-2;+1;2*+2.
What are the key properties of CID 158562806?
CID 158562806 has a molecular weight of 1600.55 g/mol, XLogP of 16.58, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158562806 is sourced from PubChem (CID 158562806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).