CID 158994501

C90H89B3BrN8O6 — CID 158994501

IUPAC—
SMILESCC1(C)COB(c2ccccc2CBr)OC1.OO[B]c1ccccc1CN(CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12.c1ccc2c(CNCCCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C46H43B2N4O4.C32H30N4.C12H16BBrO2/c53-48(54)42-22-8-2-16-34(42)30-52(32-40-37-19-5-11-25-45(37)50-46-26-12-6-20-38(40)46)28-14-13-27-51(29-33-15-1-7-21-41(33)47-56-55)31-39-35-17-3-9-23-43(35)49-44-24-10-4-18-36(39)44;1-5-15-29-23(11-1)27(24-12-2-6-16-30(24)35-29)21-33-19-9-10-20-34-22-28-25-13-3-7-17-31(25)36-32-18-8-4-14-26(28)32;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-12,15-26,53-55H,13-14,27-32H2;1-8,11-18,33-34H,9-10,19-22H2;3-6H,7-9H2,1-2H3
InChIKeyCGFKLNPQXHMTIF-UHFFFAOYSA-N
MW1491.09 g/mol
LogP16.09
Rot. Bonds27

About CID 158994501

CID 158994501 (PubChem CID 158994501) has the molecular formula C90H89B3BrN8O6 and a molecular weight of 1491.09 g/mol.

Molecular Properties

Compound NameCID 158994501
PubChem CID158994501
Molecular FormulaC90H89B3BrN8O6
Molecular Weight1491.09 g/mol
Exact Mass1489.64
IUPAC Name—
SMILESCC1(C)COB(c2ccccc2CBr)OC1.OO[B]c1ccccc1CN(CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12.c1ccc2c(CNCCCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C46H43B2N4O4.C32H30N4.C12H16BBrO2/c53-48(54)42-22-8-2-16-34(42)30-52(32-40-37-19-5-11-25-45(37)50-46-26-12-6-20-38(40)46)28-14-13-27-51(29-33-15-1-7-21-41(33)47-56-55)31-39-35-17-3-9-23-43(35)49-44-24-10-4-18-36(39)44;1-5-15-29-23(11-1)27(24-12-2-6-16-30(24)35-29)21-33-19-9-10-20-34-22-28-25-13-3-7-17-31(25)36-32-18-8-4-14-26(28)32;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-12,15-26,53-55H,13-14,27-32H2;1-8,11-18,33-34H,9-10,19-22H2;3-6H,7-9H2,1-2H3
InChIKeyCGFKLNPQXHMTIF-UHFFFAOYSA-N
XLogP16.09
TPSA170.48 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.09
LogP ≤ 516.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158994501?
The IUPAC name of CID 158994501 (CID 158994501) is not available.
What is the SMILES notation for CID 158994501?
The canonical SMILES for CID 158994501 is CC1(C)COB(c2ccccc2CBr)OC1.OO[B]c1ccccc1CN(CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12.c1ccc2c(CNCCCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1.
What is the InChIKey of CID 158994501?
The InChIKey is CGFKLNPQXHMTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43B2N4O4.C32H30N4.C12H16BBrO2/c53-48(54)42-22-8-2-16-34(42)30-52(32-40-37-19-5-11-25-45(37)50-46-26-12-6-20-38(40)46)28-14-13-27-51(29-33-15-1-7-21-41(33)47-56-55)31-39-35-17-3-9-23-43(35)49-44-24-10-4-18-36(39)44;1-5-15-29-23(11-1)27(24-12-2-6-16-30(24)35-29)21-33-19-9-10-20-34-22-28-25-13-3-7-17-31(25)36-32-18-8-4-14-26(28)32;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-12,15-26,53-55H,13-14,27-32H2;1-8,11-18,33-34H,9-10,19-22H2;3-6H,7-9H2,1-2H3.
What are the key properties of CID 158994501?
CID 158994501 has a molecular weight of 1491.09 g/mol, XLogP of 16.09, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158994501 is sourced from PubChem (CID 158994501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).