CID 157132003

C76H52Cl4K2N10O2Pt2 — CID 157132003

IUPAC—
SMILESCc1cc(C)c(-c2cnc3c4[c-]c(Oc5[c-]c6c(cc5)c5cnccc5n5ccnc65)ccc4c4ccccc4n23)c(C)c1.Cc1cc(C)c(-c2cnc3c4cc(Oc5ccc6c7cnccc7n7ccnc7c6c5)ccc4c4ccccc4n23)c(C)c1.Cl[Pt](Cl)(Cl)Cl.[K][K].[Pt+2]
InChIInChI=1S/C38H27N5O.C38H25N5O.4ClH.2K.2Pt/c2*1-22-16-23(2)36(24(3)17-22)35-21-41-38-31-19-26(8-10-27(31)29-6-4-5-7-34(29)43(35)38)44-25-9-11-28-30(18-25)37-40-14-15-42(37)33-12-13-39-20-32(28)33;;;;;;;;/h4-21H,1-3H3;4-17,20-21H,1-3H3;4*1H;;;;/q;-2;;;;;;;+2;+4/p-4
InChIKeyJQWQKIWCICJCEC-UHFFFAOYSA-J
MW1747.48 g/mol
LogP20.34
Rot. Bonds6

About CID 157132003

CID 157132003 (PubChem CID 157132003) has the molecular formula C76H52Cl4K2N10O2Pt2 and a molecular weight of 1747.48 g/mol.

Molecular Properties

Compound NameCID 157132003
PubChem CID157132003
Molecular FormulaC76H52Cl4K2N10O2Pt2
Molecular Weight1747.48 g/mol
Exact Mass1744.16
IUPAC Name—
SMILESCc1cc(C)c(-c2cnc3c4[c-]c(Oc5[c-]c6c(cc5)c5cnccc5n5ccnc65)ccc4c4ccccc4n23)c(C)c1.Cc1cc(C)c(-c2cnc3c4cc(Oc5ccc6c7cnccc7n7ccnc7c6c5)ccc4c4ccccc4n23)c(C)c1.Cl[Pt](Cl)(Cl)Cl.[K][K].[Pt+2]
InChIInChI=1S/C38H27N5O.C38H25N5O.4ClH.2K.2Pt/c2*1-22-16-23(2)36(24(3)17-22)35-21-41-38-31-19-26(8-10-27(31)29-6-4-5-7-34(29)43(35)38)44-25-9-11-28-30(18-25)37-40-14-15-42(37)33-12-13-39-20-32(28)33;;;;;;;;/h4-21H,1-3H3;4-17,20-21H,1-3H3;4*1H;;;;/q;-2;;;;;;;+2;+4/p-4
InChIKeyJQWQKIWCICJCEC-UHFFFAOYSA-J
XLogP20.34
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.48
LogP ≤ 520.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157132003?
The IUPAC name of CID 157132003 (CID 157132003) is not available.
What is the SMILES notation for CID 157132003?
The canonical SMILES for CID 157132003 is Cc1cc(C)c(-c2cnc3c4[c-]c(Oc5[c-]c6c(cc5)c5cnccc5n5ccnc65)ccc4c4ccccc4n23)c(C)c1.Cc1cc(C)c(-c2cnc3c4cc(Oc5ccc6c7cnccc7n7ccnc7c6c5)ccc4c4ccccc4n23)c(C)c1.Cl[Pt](Cl)(Cl)Cl.[K][K].[Pt+2].
What is the InChIKey of CID 157132003?
The InChIKey is JQWQKIWCICJCEC-UHFFFAOYSA-J. The full InChI is InChI=1S/C38H27N5O.C38H25N5O.4ClH.2K.2Pt/c2*1-22-16-23(2)36(24(3)17-22)35-21-41-38-31-19-26(8-10-27(31)29-6-4-5-7-34(29)43(35)38)44-25-9-11-28-30(18-25)37-40-14-15-42(37)33-12-13-39-20-32(28)33;;;;;;;;/h4-21H,1-3H3;4-17,20-21H,1-3H3;4*1H;;;;/q;-2;;;;;;;+2;+4/p-4.
What are the key properties of CID 157132003?
CID 157132003 has a molecular weight of 1747.48 g/mol, XLogP of 20.34, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157132003 is sourced from PubChem (CID 157132003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).