CID 159585625

C91H57BBr2N3O6 — CID 159585625

IUPAC—
SMILESBrc1ccc2oc3cc4c(cc3c2c1)oc1ccc(Br)cc14.C.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc47)ccc32)cc1
InChIInChI=1S/C54H32N2O2.C18H13BNO2.C18H8Br2O2.CH4/c1-3-11-37(12-4-1)55-47-17-9-7-15-39(47)41-27-33(19-23-49(41)55)35-21-25-51-43(29-35)45-31-54-46(32-53(45)57-51)44-30-36(22-26-52(44)58-54)34-20-24-50-42(28-34)40-16-8-10-18-48(40)56(50)38-13-5-2-6-14-38;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;19-9-1-3-15-11(5-9)13-7-18-14(8-17(13)21-15)12-6-10(20)2-4-16(12)22-18;/h1-32H;1-12,21H;1-8H;1H4
InChIKeyZQMYAOUOJLVWEW-UHFFFAOYSA-N
MW1459.09 g/mol
LogP26.35
Rot. Bonds7

About CID 159585625

CID 159585625 (PubChem CID 159585625) has the molecular formula C91H57BBr2N3O6 and a molecular weight of 1459.09 g/mol.

Molecular Properties

Compound NameCID 159585625
PubChem CID159585625
Molecular FormulaC91H57BBr2N3O6
Molecular Weight1459.09 g/mol
Exact Mass1456.27
IUPAC Name—
SMILESBrc1ccc2oc3cc4c(cc3c2c1)oc1ccc(Br)cc14.C.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc47)ccc32)cc1
InChIInChI=1S/C54H32N2O2.C18H13BNO2.C18H8Br2O2.CH4/c1-3-11-37(12-4-1)55-47-17-9-7-15-39(47)41-27-33(19-23-49(41)55)35-21-25-51-43(29-35)45-31-54-46(32-53(45)57-51)44-30-36(22-26-52(44)58-54)34-20-24-50-42(28-34)40-16-8-10-18-48(40)56(50)38-13-5-2-6-14-38;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;19-9-1-3-15-11(5-9)13-7-18-14(8-17(13)21-15)12-6-10(20)2-4-16(12)22-18;/h1-32H;1-12,21H;1-8H;1H4
InChIKeyZQMYAOUOJLVWEW-UHFFFAOYSA-N
XLogP26.35
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001459.09
LogP ≤ 526.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 159585625?
The IUPAC name of CID 159585625 (CID 159585625) is not available.
What is the SMILES notation for CID 159585625?
The canonical SMILES for CID 159585625 is Brc1ccc2oc3cc4c(cc3c2c1)oc1ccc(Br)cc14.C.O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc47)ccc32)cc1.
What is the InChIKey of CID 159585625?
The InChIKey is ZQMYAOUOJLVWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2O2.C18H13BNO2.C18H8Br2O2.CH4/c1-3-11-37(12-4-1)55-47-17-9-7-15-39(47)41-27-33(19-23-49(41)55)35-21-25-51-43(29-35)45-31-54-46(32-53(45)57-51)44-30-36(22-26-52(44)58-54)34-20-24-50-42(28-34)40-16-8-10-18-48(40)56(50)38-13-5-2-6-14-38;21-19-22-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20(18)13-6-2-1-3-7-13;19-9-1-3-15-11(5-9)13-7-18-14(8-17(13)21-15)12-6-10(20)2-4-16(12)22-18;/h1-32H;1-12,21H;1-8H;1H4.
What are the key properties of CID 159585625?
CID 159585625 has a molecular weight of 1459.09 g/mol, XLogP of 26.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159585625 is sourced from PubChem (CID 159585625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).