CID 161232790

C84H76BBrN6O2 — CID 161232790

IUPAC—
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(Br)cc2)cc1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C39H31N3.C20H18BrN.C19H13BN2.C6H14O2/c1-28-12-22-34(23-13-28)41(35-24-14-29(2)15-25-35)36-26-20-31(21-27-36)30-16-18-32(19-17-30)39-40-37-10-6-7-11-38(37)42(39)33-8-4-3-5-9-33;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-5(2,7)6(3,4)8/h3-27H,1-2H3;3-14H,1-2H3;1-13H;7-8H,1-4H3
InChIKeyBHFRLAZBOROULH-UHFFFAOYSA-N
MW1292.29 g/mol
LogP21.00
Rot. Bonds12

About CID 161232790

CID 161232790 (PubChem CID 161232790) has the molecular formula C84H76BBrN6O2 and a molecular weight of 1292.29 g/mol.

Molecular Properties

Compound NameCID 161232790
PubChem CID161232790
Molecular FormulaC84H76BBrN6O2
Molecular Weight1292.29 g/mol
Exact Mass1290.53
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(Br)cc2)cc1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C39H31N3.C20H18BrN.C19H13BN2.C6H14O2/c1-28-12-22-34(23-13-28)41(35-24-14-29(2)15-25-35)36-26-20-31(21-27-36)30-16-18-32(19-17-30)39-40-37-10-6-7-11-38(37)42(39)33-8-4-3-5-9-33;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-5(2,7)6(3,4)8/h3-27H,1-2H3;3-14H,1-2H3;1-13H;7-8H,1-4H3
InChIKeyBHFRLAZBOROULH-UHFFFAOYSA-N
XLogP21.00
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.29
LogP ≤ 521.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 161232790?
The IUPAC name of CID 161232790 (CID 161232790) is not available.
What is the SMILES notation for CID 161232790?
The canonical SMILES for CID 161232790 is CC(C)(O)C(C)(C)O.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(Br)cc2)cc1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.
What is the InChIKey of CID 161232790?
The InChIKey is BHFRLAZBOROULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3.C20H18BrN.C19H13BN2.C6H14O2/c1-28-12-22-34(23-13-28)41(35-24-14-29(2)15-25-35)36-26-20-31(21-27-36)30-16-18-32(19-17-30)39-40-37-10-6-7-11-38(37)42(39)33-8-4-3-5-9-33;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-5(2,7)6(3,4)8/h3-27H,1-2H3;3-14H,1-2H3;1-13H;7-8H,1-4H3.
What are the key properties of CID 161232790?
CID 161232790 has a molecular weight of 1292.29 g/mol, XLogP of 21.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161232790 is sourced from PubChem (CID 161232790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).