CID 161357627

C140H83BrCl4K2N20O4Pt2 — CID 161357627

IUPAC—
SMILESBrc1ccc2c3cccnc3n3ccnc3c2c1.Cl[Pt](Cl)(Cl)Cl.Oc1ccc2c3cc(-c4ccccc4)ccc3n3ccnc3c2c1.[K][K].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2ccnc32)ccc2c1c1nccn1c1ccc(-c3ccccc3)cc21.c1ccc(-c2ccc3c(c2)c2ccc(Oc4ccc5c6cccnc6n6ccnc6c5c4)cc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccc(Oc4ccc5c6cccnc6n6ccnc6c5c4)cc2c2nccn32)cc1
InChIInChI=1S/2C35H21N5O.C35H19N5O.C21H14N2O.C14H8BrN3.4ClH.2K.2Pt/c3*1-2-5-22(6-3-1)23-8-13-32-29(19-23)27-12-10-25(21-31(27)34-37-15-17-39(32)34)41-24-9-11-26-28-7-4-14-36-33(28)40-18-16-38-35(40)30(26)20-24;24-16-7-8-17-18-12-15(14-4-2-1-3-5-14)6-9-20(18)23-11-10-22-21(23)19(17)13-16;15-9-3-4-10-11-2-1-5-16-13(11)18-7-6-17-14(18)12(10)8-9;;;;;;;;/h2*1-21H;1-19H;1-13,24H;1-8H;4*1H;;;;/q;;-2;;;;;;;;;+2;+4/p-4
InChIKeyLVVZQRQEBGCTAM-UHFFFAOYSA-J
MW2799.41 g/mol
LogP35.75
Rot. Bonds10

About CID 161357627

CID 161357627 (PubChem CID 161357627) has the molecular formula C140H83BrCl4K2N20O4Pt2 and a molecular weight of 2799.41 g/mol.

Molecular Properties

Compound NameCID 161357627
PubChem CID161357627
Molecular FormulaC140H83BrCl4K2N20O4Pt2
Molecular Weight2799.41 g/mol
Exact Mass2794.34
IUPAC Name—
SMILESBrc1ccc2c3cccnc3n3ccnc3c2c1.Cl[Pt](Cl)(Cl)Cl.Oc1ccc2c3cc(-c4ccccc4)ccc3n3ccnc3c2c1.[K][K].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2ccnc32)ccc2c1c1nccn1c1ccc(-c3ccccc3)cc21.c1ccc(-c2ccc3c(c2)c2ccc(Oc4ccc5c6cccnc6n6ccnc6c5c4)cc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccc(Oc4ccc5c6cccnc6n6ccnc6c5c4)cc2c2nccn32)cc1
InChIInChI=1S/2C35H21N5O.C35H19N5O.C21H14N2O.C14H8BrN3.4ClH.2K.2Pt/c3*1-2-5-22(6-3-1)23-8-13-32-29(19-23)27-12-10-25(21-31(27)34-37-15-17-39(32)34)41-24-9-11-26-28-7-4-14-36-33(28)40-18-16-38-35(40)30(26)20-24;24-16-7-8-17-18-12-15(14-4-2-1-3-5-14)6-9-20(18)23-11-10-22-21(23)19(17)13-16;15-9-3-4-10-11-2-1-5-16-13(11)18-7-6-17-14(18)12(10)8-9;;;;;;;;/h2*1-21H;1-19H;1-13,24H;1-8H;4*1H;;;;/q;;-2;;;;;;;;;+2;+4/p-4
InChIKeyLVVZQRQEBGCTAM-UHFFFAOYSA-J
XLogP35.75
TPSA237.88 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002799.41
LogP ≤ 535.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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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Related Compounds

CID 160896709
CID 160896709
CID 163477101
CID 163477101
9-(7-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610709
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611497
6-phenyl-11-[(7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611246
CID 154610613
CID 154610613
9-(6-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610806
CID 154610823
CID 154610823
CID 163785599
CID 163785599
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;11-imidazo[1,2-f]phenanthridin-11-yloxy-3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine;platinum(2+);potassiopotassium;tetrachloroplatinum
CID 158347481
CID 154611572
CID 154611572
6-phenyl-11-(6-phenylimidazo[1,2-f]phenanthridin-11-yl)oxyimidazo[1,2-f]phenanthridine
CID 154610593

Frequently Asked Questions

What is the IUPAC name of CID 161357627?
The IUPAC name of CID 161357627 (CID 161357627) is not available.
What is the SMILES notation for CID 161357627?
The canonical SMILES for CID 161357627 is Brc1ccc2c3cccnc3n3ccnc3c2c1.Cl[Pt](Cl)(Cl)Cl.Oc1ccc2c3cc(-c4ccccc4)ccc3n3ccnc3c2c1.[K][K].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2ccnc32)ccc2c1c1nccn1c1ccc(-c3ccccc3)cc21.c1ccc(-c2ccc3c(c2)c2ccc(Oc4ccc5c6cccnc6n6ccnc6c5c4)cc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccc(Oc4ccc5c6cccnc6n6ccnc6c5c4)cc2c2nccn32)cc1.
What is the InChIKey of CID 161357627?
The InChIKey is LVVZQRQEBGCTAM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C35H21N5O.C35H19N5O.C21H14N2O.C14H8BrN3.4ClH.2K.2Pt/c3*1-2-5-22(6-3-1)23-8-13-32-29(19-23)27-12-10-25(21-31(27)34-37-15-17-39(32)34)41-24-9-11-26-28-7-4-14-36-33(28)40-18-16-38-35(40)30(26)20-24;24-16-7-8-17-18-12-15(14-4-2-1-3-5-14)6-9-20(18)23-11-10-22-21(23)19(17)13-16;15-9-3-4-10-11-2-1-5-16-13(11)18-7-6-17-14(18)12(10)8-9;;;;;;;;/h2*1-21H;1-19H;1-13,24H;1-8H;4*1H;;;;/q;;-2;;;;;;;;;+2;+4/p-4.
What are the key properties of CID 161357627?
CID 161357627 has a molecular weight of 2799.41 g/mol, XLogP of 35.75, 10 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161357627 is sourced from PubChem (CID 161357627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).