CID 162107578

C105H123BBrF3N17O13 — CID 162107578

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=CC(F)(F)F.O[B]OC1CC1.[2H]CC
InChIInChI=1S/C33H36N6O2.C30H33N5O3.C27H28BrN5O3.C8H13NO2.C3H6BO2.C2HF3O.C2H6/c1-37(24-13-14-24)18-5-8-28(40)38-19-17-25(20-38)39-31(23-9-10-23)29(30-32(34)35-21-36-33(30)39)22-11-15-27(16-12-22)41-26-6-3-2-4-7-26;1-30(2,3)38-29(36)34-16-15-21(17-34)35-26(20-9-10-20)24(25-27(31)32-18-33-28(25)35)19-11-13-23(14-12-19)37-22-7-5-4-6-8-22;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-9(7-4-5-7)6-2-3-8(10)11;5-4-6-3-1-2-3;3-2(4,5)1-6;1-2/h2-8,11-12,15-16,21,23-25H,9-10,13-14,17-20H2,1H3,(H2,34,35,36);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);2-3,7H,4-6H2,1H3,(H,10,11);3,5H,1-2H2;1H;1-2H3/b8-5+;;;3-2+;;;/t25-;21-;18-;;;;/m111..../s1/i;;;;;;1D
InChIKeyRALREAMOTJCJIS-NBJQOJPSSA-N
MW1979.96 g/mol
LogP20.91
Rot. Bonds24

About CID 162107578

CID 162107578 (PubChem CID 162107578) has the molecular formula C105H123BBrF3N17O13 and a molecular weight of 1979.96 g/mol.

Molecular Properties

Compound NameCID 162107578
PubChem CID162107578
Molecular FormulaC105H123BBrF3N17O13
Molecular Weight1979.96 g/mol
Exact Mass1977.88
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=CC(F)(F)F.O[B]OC1CC1.[2H]CC
InChIInChI=1S/C33H36N6O2.C30H33N5O3.C27H28BrN5O3.C8H13NO2.C3H6BO2.C2HF3O.C2H6/c1-37(24-13-14-24)18-5-8-28(40)38-19-17-25(20-38)39-31(23-9-10-23)29(30-32(34)35-21-36-33(30)39)22-11-15-27(16-12-22)41-26-6-3-2-4-7-26;1-30(2,3)38-29(36)34-16-15-21(17-34)35-26(20-9-10-20)24(25-27(31)32-18-33-28(25)35)19-11-13-23(14-12-19)37-22-7-5-4-6-8-22;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-9(7-4-5-7)6-2-3-8(10)11;5-4-6-3-1-2-3;3-2(4,5)1-6;1-2/h2-8,11-12,15-16,21,23-25H,9-10,13-14,17-20H2,1H3,(H2,34,35,36);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);2-3,7H,4-6H2,1H3,(H,10,11);3,5H,1-2H2;1H;1-2H3/b8-5+;;;3-2+;;;/t25-;21-;18-;;;;/m111..../s1/i;;;;;;1D
InChIKeyRALREAMOTJCJIS-NBJQOJPSSA-N
XLogP20.91
TPSA367.58 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001979.96
LogP ≤ 520.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162107578?
The IUPAC name of CID 162107578 (CID 162107578) is not available.
What is the SMILES notation for CID 162107578?
The canonical SMILES for CID 162107578 is CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=CC(F)(F)F.O[B]OC1CC1.[2H]CC.
What is the InChIKey of CID 162107578?
The InChIKey is RALREAMOTJCJIS-NBJQOJPSSA-N. The full InChI is InChI=1S/C33H36N6O2.C30H33N5O3.C27H28BrN5O3.C8H13NO2.C3H6BO2.C2HF3O.C2H6/c1-37(24-13-14-24)18-5-8-28(40)38-19-17-25(20-38)39-31(23-9-10-23)29(30-32(34)35-21-36-33(30)39)22-11-15-27(16-12-22)41-26-6-3-2-4-7-26;1-30(2,3)38-29(36)34-16-15-21(17-34)35-26(20-9-10-20)24(25-27(31)32-18-33-28(25)35)19-11-13-23(14-12-19)37-22-7-5-4-6-8-22;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-9(7-4-5-7)6-2-3-8(10)11;5-4-6-3-1-2-3;3-2(4,5)1-6;1-2/h2-8,11-12,15-16,21,23-25H,9-10,13-14,17-20H2,1H3,(H2,34,35,36);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);2-3,7H,4-6H2,1H3,(H,10,11);3,5H,1-2H2;1H;1-2H3/b8-5+;;;3-2+;;;/t25-;21-;18-;;;;/m111..../s1/i;;;;;;1D.
What are the key properties of CID 162107578?
CID 162107578 has a molecular weight of 1979.96 g/mol, XLogP of 20.91, 24 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162107578 is sourced from PubChem (CID 162107578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).