CID 167634703

C95H123BN14O12 — CID 167634703

IUPAC—
SMILESCCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(CC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NC)cc(c21)C/C=C/CCCC(=O)N(C)C3.[B]CC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NCC4CCCCC4)cc(c21)C/C=C/CCCC(=O)N(C)C3
InChIInChI=1S/C34H44BN5O4.C32H42N4O4.C29H37N5O4/c1-22(41)32-26-15-25(36-19-23-10-6-5-7-11-23)14-24-12-8-3-4-9-13-30(43)38(2)21-34-16-27(28(42)18-35)40(29(34)17-34)31(44)20-39(37-32)33(24)26;1-6-26(38)25-16-32-17-27(32)36(25)29(40)18-35-31-23(11-9-7-8-10-12-28(39)34(5)19-32)14-22(13-20(2)3)15-24(31)30(33-35)21(4)37;1-5-23(36)22-14-29-15-24(29)34(22)26(38)16-33-28-19(10-8-6-7-9-11-25(37)32(4)17-29)12-20(30-3)13-21(28)27(31-33)18(2)35/h3,8,14-15,23,27,29,36H,4-7,9-13,16-21H2,1-2H3;7,9,14-15,20,25,27H,6,8,10-13,16-19H2,1-5H3;6,8,12-13,22,24,30H,5,7,9-11,14-17H2,1-4H3/b8-3+;9-7+;8-6+/t27-,29+,34-;25-,27+,32-;22-,24+,29-/m000/s1
InChIKeyYKUVFOLJBBSUSE-PIXZOKERSA-N
MW1663.93 g/mol
LogP12.36
Rot. Bonds15

About CID 167634703

CID 167634703 (PubChem CID 167634703) has the molecular formula C95H123BN14O12 and a molecular weight of 1663.93 g/mol.

Molecular Properties

Compound NameCID 167634703
PubChem CID167634703
Molecular FormulaC95H123BN14O12
Molecular Weight1663.93 g/mol
Exact Mass1662.95
IUPAC Name—
SMILESCCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(CC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NC)cc(c21)C/C=C/CCCC(=O)N(C)C3.[B]CC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NCC4CCCCC4)cc(c21)C/C=C/CCCC(=O)N(C)C3
InChIInChI=1S/C34H44BN5O4.C32H42N4O4.C29H37N5O4/c1-22(41)32-26-15-25(36-19-23-10-6-5-7-11-23)14-24-12-8-3-4-9-13-30(43)38(2)21-34-16-27(28(42)18-35)40(29(34)17-34)31(44)20-39(37-32)33(24)26;1-6-26(38)25-16-32-17-27(32)36(25)29(40)18-35-31-23(11-9-7-8-10-12-28(39)34(5)19-32)14-22(13-20(2)3)15-24(31)30(33-35)21(4)37;1-5-23(36)22-14-29-15-24(29)34(22)26(38)16-33-28-19(10-8-6-7-9-11-25(37)32(4)17-29)12-20(30-3)13-21(28)27(31-33)18(2)35/h3,8,14-15,23,27,29,36H,4-7,9-13,16-21H2,1-2H3;7,9,14-15,20,25,27H,6,8,10-13,16-19H2,1-5H3;6,8,12-13,22,24,30H,5,7,9-11,14-17H2,1-4H3/b8-3+;9-7+;8-6+/t27-,29+,34-;25-,27+,32-;22-,24+,29-/m000/s1
InChIKeyYKUVFOLJBBSUSE-PIXZOKERSA-N
XLogP12.36
TPSA301.80 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.93
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167634703?
The IUPAC name of CID 167634703 (CID 167634703) is not available.
What is the SMILES notation for CID 167634703?
The canonical SMILES for CID 167634703 is CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(CC(C)C)cc(c21)C/C=C/CCCC(=O)N(C)C3.CCC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NC)cc(c21)C/C=C/CCCC(=O)N(C)C3.[B]CC(=O)[C@@H]1C[C@@]23C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(NCC4CCCCC4)cc(c21)C/C=C/CCCC(=O)N(C)C3.
What is the InChIKey of CID 167634703?
The InChIKey is YKUVFOLJBBSUSE-PIXZOKERSA-N. The full InChI is InChI=1S/C34H44BN5O4.C32H42N4O4.C29H37N5O4/c1-22(41)32-26-15-25(36-19-23-10-6-5-7-11-23)14-24-12-8-3-4-9-13-30(43)38(2)21-34-16-27(28(42)18-35)40(29(34)17-34)31(44)20-39(37-32)33(24)26;1-6-26(38)25-16-32-17-27(32)36(25)29(40)18-35-31-23(11-9-7-8-10-12-28(39)34(5)19-32)14-22(13-20(2)3)15-24(31)30(33-35)21(4)37;1-5-23(36)22-14-29-15-24(29)34(22)26(38)16-33-28-19(10-8-6-7-9-11-25(37)32(4)17-29)12-20(30-3)13-21(28)27(31-33)18(2)35/h3,8,14-15,23,27,29,36H,4-7,9-13,16-21H2,1-2H3;7,9,14-15,20,25,27H,6,8,10-13,16-19H2,1-5H3;6,8,12-13,22,24,30H,5,7,9-11,14-17H2,1-4H3/b8-3+;9-7+;8-6+/t27-,29+,34-;25-,27+,32-;22-,24+,29-/m000/s1.
What are the key properties of CID 167634703?
CID 167634703 has a molecular weight of 1663.93 g/mol, XLogP of 12.36, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167634703 is sourced from PubChem (CID 167634703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).