CID 158859135

C71H56B2BrN2O8 — CID 158859135

IUPAC—
SMILESC.CC1(C)OB(c2ccc(N3c4ccccc4Oc4ccccc43)cc2)OC1(C)C.O=C1C(=O)c2ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2-c2ccccc21.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.[B].[H][2H]
InChIInChI=1S/C32H19NO3.C24H24BNO3.C14H7BrO2.CH4.B.H2/c34-31-24-8-2-1-7-23(24)26-19-21(15-18-25(26)32(31)35)20-13-16-22(17-14-20)33-27-9-3-5-11-29(27)36-30-12-6-4-10-28(30)33;1-23(2)24(3,4)29-25(28-23)17-13-15-18(16-14-17)26-19-9-5-7-11-21(19)27-22-12-8-6-10-20(22)26;15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17;;;/h1-19H;5-16H,1-4H3;1-7H;1H4;;1H/i;;;;;1+1
InChIKeyPWGSARZTLUJAJG-PUQAOBSFSA-N
MW1167.77 g/mol
LogP17.53
Rot. Bonds4

About CID 158859135

CID 158859135 (PubChem CID 158859135) has the molecular formula C71H56B2BrN2O8 and a molecular weight of 1167.77 g/mol.

Molecular Properties

Compound NameCID 158859135
PubChem CID158859135
Molecular FormulaC71H56B2BrN2O8
Molecular Weight1167.77 g/mol
Exact Mass1166.35
IUPAC Name—
SMILESC.CC1(C)OB(c2ccc(N3c4ccccc4Oc4ccccc43)cc2)OC1(C)C.O=C1C(=O)c2ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2-c2ccccc21.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.[B].[H][2H]
InChIInChI=1S/C32H19NO3.C24H24BNO3.C14H7BrO2.CH4.B.H2/c34-31-24-8-2-1-7-23(24)26-19-21(15-18-25(26)32(31)35)20-13-16-22(17-14-20)33-27-9-3-5-11-29(27)36-30-12-6-4-10-28(30)33;1-23(2)24(3,4)29-25(28-23)17-13-15-18(16-14-17)26-19-9-5-7-11-21(19)27-22-12-8-6-10-20(22)26;15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17;;;/h1-19H;5-16H,1-4H3;1-7H;1H4;;1H/i;;;;;1+1
InChIKeyPWGSARZTLUJAJG-PUQAOBSFSA-N
XLogP17.53
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.77
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine
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bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[diphosphanyl(phosphanyl)phosphanyl]phosphanyl]phosphane;2-bromothioxanthen-9-one;2-[4-(9,9-dimethylacridin-10-yl)phenyl]thioxanthen-9-one;9,9-dimethyl-10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine
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Frequently Asked Questions

What is the IUPAC name of CID 158859135?
The IUPAC name of CID 158859135 (CID 158859135) is not available.
What is the SMILES notation for CID 158859135?
The canonical SMILES for CID 158859135 is C.CC1(C)OB(c2ccc(N3c4ccccc4Oc4ccccc43)cc2)OC1(C)C.O=C1C(=O)c2ccc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2-c2ccccc21.O=C1C(=O)c2ccc(Br)cc2-c2ccccc21.[B].[H][2H].
What is the InChIKey of CID 158859135?
The InChIKey is PWGSARZTLUJAJG-PUQAOBSFSA-N. The full InChI is InChI=1S/C32H19NO3.C24H24BNO3.C14H7BrO2.CH4.B.H2/c34-31-24-8-2-1-7-23(24)26-19-21(15-18-25(26)32(31)35)20-13-16-22(17-14-20)33-27-9-3-5-11-29(27)36-30-12-6-4-10-28(30)33;1-23(2)24(3,4)29-25(28-23)17-13-15-18(16-14-17)26-19-9-5-7-11-21(19)27-22-12-8-6-10-20(22)26;15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17;;;/h1-19H;5-16H,1-4H3;1-7H;1H4;;1H/i;;;;;1+1.
What are the key properties of CID 158859135?
CID 158859135 has a molecular weight of 1167.77 g/mol, XLogP of 17.53, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158859135 is sourced from PubChem (CID 158859135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).