CID 162181853

C67H49BF2N9O — CID 162181853

IUPAC—
SMILESC.Fc1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1.Fc1ccccc1-c1nnc(-c2ccccc2)o1.[B].c1ccc(-c2nnc(-c3ccccc3-n3c4ccccc4c4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C32H22N4.C20H14FN3.C14H9FN2O.CH4.B/c1-3-13-23(14-4-1)31-33-34-32(35(31)24-15-5-2-6-16-24)27-19-9-12-22-30(27)36-28-20-10-7-17-25(28)26-18-8-11-21-29(26)36;21-18-14-8-7-13-17(18)20-23-22-19(15-9-3-1-4-10-15)24(20)16-11-5-2-6-12-16;15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10;;/h1-22H;1-14H;1-9H;1H4;
InChIKeyRQNFDZNFZWZLCQ-UHFFFAOYSA-N
MW1045.00 g/mol
LogP16.24
Rot. Bonds9

About CID 162181853

CID 162181853 (PubChem CID 162181853) has the molecular formula C67H49BF2N9O and a molecular weight of 1045.00 g/mol.

Molecular Properties

Compound NameCID 162181853
PubChem CID162181853
Molecular FormulaC67H49BF2N9O
Molecular Weight1045.00 g/mol
Exact Mass1044.41
IUPAC Name—
SMILESC.Fc1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1.Fc1ccccc1-c1nnc(-c2ccccc2)o1.[B].c1ccc(-c2nnc(-c3ccccc3-n3c4ccccc4c4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C32H22N4.C20H14FN3.C14H9FN2O.CH4.B/c1-3-13-23(14-4-1)31-33-34-32(35(31)24-15-5-2-6-16-24)27-19-9-12-22-30(27)36-28-20-10-7-17-25(28)26-18-8-11-21-29(26)36;21-18-14-8-7-13-17(18)20-23-22-19(15-9-3-1-4-10-15)24(20)16-11-5-2-6-12-16;15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10;;/h1-22H;1-14H;1-9H;1H4;
InChIKeyRQNFDZNFZWZLCQ-UHFFFAOYSA-N
XLogP16.24
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.00
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162181853?
The IUPAC name of CID 162181853 (CID 162181853) is not available.
What is the SMILES notation for CID 162181853?
The canonical SMILES for CID 162181853 is C.Fc1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1.Fc1ccccc1-c1nnc(-c2ccccc2)o1.[B].c1ccc(-c2nnc(-c3ccccc3-n3c4ccccc4c4ccccc43)n2-c2ccccc2)cc1.
What is the InChIKey of CID 162181853?
The InChIKey is RQNFDZNFZWZLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4.C20H14FN3.C14H9FN2O.CH4.B/c1-3-13-23(14-4-1)31-33-34-32(35(31)24-15-5-2-6-16-24)27-19-9-12-22-30(27)36-28-20-10-7-17-25(28)26-18-8-11-21-29(26)36;21-18-14-8-7-13-17(18)20-23-22-19(15-9-3-1-4-10-15)24(20)16-11-5-2-6-12-16;15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10;;/h1-22H;1-14H;1-9H;1H4;.
What are the key properties of CID 162181853?
CID 162181853 has a molecular weight of 1045.00 g/mol, XLogP of 16.24, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162181853 is sourced from PubChem (CID 162181853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).