CID 161126816

C82H78BN18O12 — CID 161126816

IUPAC—
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)[nH]c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H28N6O4.C24H20N6O2.C17H20N6O3.C12H10BO3/c1-29(2,3)39-28(37)33(4)20-9-8-10-21(17-20)35-26-24(25(30)31-18-32-26)34(27(35)36)19-13-15-23(16-14-19)38-22-11-6-5-7-12-22;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;1-17(2,3)26-16(25)22(4)10-6-5-7-11(8-10)23-14-12(21-15(23)24)13(18)19-9-20-14;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10/h5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-9H,1-4H3,(H,21,24)(H2,18,19,20);1-9,14H
InChIKeyNZHYRQDOQVJLMJ-UHFFFAOYSA-N
MW1518.45 g/mol
LogP13.75
Rot. Bonds16

About CID 161126816

CID 161126816 (PubChem CID 161126816) has the molecular formula C82H78BN18O12 and a molecular weight of 1518.45 g/mol.

Molecular Properties

Compound NameCID 161126816
PubChem CID161126816
Molecular FormulaC82H78BN18O12
Molecular Weight1518.45 g/mol
Exact Mass1517.61
IUPAC Name—
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)[nH]c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H28N6O4.C24H20N6O2.C17H20N6O3.C12H10BO3/c1-29(2,3)39-28(37)33(4)20-9-8-10-21(17-20)35-26-24(25(30)31-18-32-26)34(27(35)36)19-13-15-23(16-14-19)38-22-11-6-5-7-12-22;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;1-17(2,3)26-16(25)22(4)10-6-5-7-11(8-10)23-14-12(21-15(23)24)13(18)19-9-20-14;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10/h5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-9H,1-4H3,(H,21,24)(H2,18,19,20);1-9,14H
InChIKeyNZHYRQDOQVJLMJ-UHFFFAOYSA-N
XLogP13.75
TPSA375.31 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001518.45
LogP ≤ 513.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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 161126816?
The IUPAC name of CID 161126816 (CID 161126816) is not available.
What is the SMILES notation for CID 161126816?
The canonical SMILES for CID 161126816 is CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)[nH]c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 161126816?
The InChIKey is NZHYRQDOQVJLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4.C24H20N6O2.C17H20N6O3.C12H10BO3/c1-29(2,3)39-28(37)33(4)20-9-8-10-21(17-20)35-26-24(25(30)31-18-32-26)34(27(35)36)19-13-15-23(16-14-19)38-22-11-6-5-7-12-22;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;1-17(2,3)26-16(25)22(4)10-6-5-7-11(8-10)23-14-12(21-15(23)24)13(18)19-9-20-14;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10/h5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-9H,1-4H3,(H,21,24)(H2,18,19,20);1-9,14H.
What are the key properties of CID 161126816?
CID 161126816 has a molecular weight of 1518.45 g/mol, XLogP of 13.75, 16 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161126816 is sourced from PubChem (CID 161126816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).