CID 161170641

C136H76Br3F13N10Pt5 — CID 161170641

IUPAC—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.FC1(F)c2c([c-]ccc2Br)-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H9F3N.C16H7BrF2N.3C16H8F2N.2C11H7BrN.C11H6F2N.2C11H8N.5Pt/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;17-12-6-2-4-10-14(12)16(18,19)11-5-1-3-9-7-8-20-15(10)13(9)11;3*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h2-4,6-8H,1H3;1-3,5-8H;3*1-4,6-9H;2*1-3,5-8H;1-4,6-7H;2*1-6,8-9H;;;;;/q10*-1;5*+2
InChIKeyGDQQFLSNDAGXDQ-UHFFFAOYSA-N
MW3312.25 g/mol
LogP36.52
Rot. Bonds5

About CID 161170641

CID 161170641 (PubChem CID 161170641) has the molecular formula C136H76Br3F13N10Pt5 and a molecular weight of 3312.25 g/mol.

Molecular Properties

Compound NameCID 161170641
PubChem CID161170641
Molecular FormulaC136H76Br3F13N10Pt5
Molecular Weight3312.25 g/mol
Exact Mass3307.18
IUPAC Name—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.FC1(F)c2c([c-]ccc2Br)-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H9F3N.C16H7BrF2N.3C16H8F2N.2C11H7BrN.C11H6F2N.2C11H8N.5Pt/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;17-12-6-2-4-10-14(12)16(18,19)11-5-1-3-9-7-8-20-15(10)13(9)11;3*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h2-4,6-8H,1H3;1-3,5-8H;3*1-4,6-9H;2*1-3,5-8H;1-4,6-7H;2*1-6,8-9H;;;;;/q10*-1;5*+2
InChIKeyGDQQFLSNDAGXDQ-UHFFFAOYSA-N
XLogP36.52
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms167
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003312.25
LogP ≤ 536.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161170641?
The IUPAC name of CID 161170641 (CID 161170641) is not available.
What is the SMILES notation for CID 161170641?
The canonical SMILES for CID 161170641 is Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.FC1(F)c2c([c-]ccc2Br)-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 161170641?
The InChIKey is GDQQFLSNDAGXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N.C16H7BrF2N.3C16H8F2N.2C11H7BrN.C11H6F2N.2C11H8N.5Pt/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;17-12-6-2-4-10-14(12)16(18,19)11-5-1-3-9-7-8-20-15(10)13(9)11;3*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h2-4,6-8H,1H3;1-3,5-8H;3*1-4,6-9H;2*1-3,5-8H;1-4,6-7H;2*1-6,8-9H;;;;;/q10*-1;5*+2.
What are the key properties of CID 161170641?
CID 161170641 has a molecular weight of 3312.25 g/mol, XLogP of 36.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161170641 is sourced from PubChem (CID 161170641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).