CID 162169151

C67H85BN9O11 — CID 162169151

IUPAC—
SMILESC.C.C.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cnc3nc(-c4ccc(COc5ccccc5)cc4)[nH]c3c2)C1.Nc1ncc(C2=CCCN([B]C=O)C2)cc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3.C14H12O2.C11H12BN4O3.C10H17NO3.3CH4/c1-29(2,3)36-28(34)33-15-7-8-22(18-33)23-16-25-27(30-17-23)32-26(31-25)21-13-11-20(12-14-21)19-35-24-9-5-4-6-10-24;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;13-11-10(16(18)19)4-9(5-14-11)8-2-1-3-15(6-8)12-7-17;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;;;/h4-6,9-14,16-17,22H,7-8,15,18-19H2,1-3H3,(H,30,31,32);1-10H,11H2;2,4-5,7H,1,3,6H2,(H2,13,14);4-7H2,1-3H3;3*1H4
InChIKeyRBGFJKUXPLPWLL-UHFFFAOYSA-N
MW1203.28 g/mol
LogP13.36
Rot. Bonds13

About CID 162169151

CID 162169151 (PubChem CID 162169151) has the molecular formula C67H85BN9O11 and a molecular weight of 1203.28 g/mol.

Molecular Properties

Compound NameCID 162169151
PubChem CID162169151
Molecular FormulaC67H85BN9O11
Molecular Weight1203.28 g/mol
Exact Mass1202.65
IUPAC Name—
SMILESC.C.C.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cnc3nc(-c4ccc(COc5ccccc5)cc4)[nH]c3c2)C1.Nc1ncc(C2=CCCN([B]C=O)C2)cc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3.C14H12O2.C11H12BN4O3.C10H17NO3.3CH4/c1-29(2,3)36-28(34)33-15-7-8-22(18-33)23-16-25-27(30-17-23)32-26(31-25)21-13-11-20(12-14-21)19-35-24-9-5-4-6-10-24;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;13-11-10(16(18)19)4-9(5-14-11)8-2-1-3-15(6-8)12-7-17;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;;;/h4-6,9-14,16-17,22H,7-8,15,18-19H2,1-3H3,(H,30,31,32);1-10H,11H2;2,4-5,7H,1,3,6H2,(H2,13,14);4-7H2,1-3H3;3*1H4
InChIKeyRBGFJKUXPLPWLL-UHFFFAOYSA-N
XLogP13.36
TPSA255.61 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.28
LogP ≤ 513.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162169151?
The IUPAC name of CID 162169151 (CID 162169151) is not available.
What is the SMILES notation for CID 162169151?
The canonical SMILES for CID 162169151 is C.C.C.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cnc3nc(-c4ccc(COc5ccccc5)cc4)[nH]c3c2)C1.Nc1ncc(C2=CCCN([B]C=O)C2)cc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1.
What is the InChIKey of CID 162169151?
The InChIKey is RBGFJKUXPLPWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C14H12O2.C11H12BN4O3.C10H17NO3.3CH4/c1-29(2,3)36-28(34)33-15-7-8-22(18-33)23-16-25-27(30-17-23)32-26(31-25)21-13-11-20(12-14-21)19-35-24-9-5-4-6-10-24;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;13-11-10(16(18)19)4-9(5-14-11)8-2-1-3-15(6-8)12-7-17;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;;;/h4-6,9-14,16-17,22H,7-8,15,18-19H2,1-3H3,(H,30,31,32);1-10H,11H2;2,4-5,7H,1,3,6H2,(H2,13,14);4-7H2,1-3H3;3*1H4.
What are the key properties of CID 162169151?
CID 162169151 has a molecular weight of 1203.28 g/mol, XLogP of 13.36, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162169151 is sourced from PubChem (CID 162169151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).