CID 158184846

C112H124BrN9O5 — CID 158184846

IUPAC—
SMILESC#CC1CC1.CC1=NC2(C(=O)N1C)c1cc(Br)ccc1CC21CCc2ccccc2CC1.CC1=NC2(C(=O)N1C)c1cc(C#CC3CC3)ccc1CC21CCc2ccccc2CC1.CC1=NC2(C(=O)N1C)c1cc(CCC3CC3)ccc1CC21CCc2ccccc2CC1.CN1C(=O)C2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCc2ccccc2CC1.CO
InChIInChI=1S/C28H32N2O.C28H28N2O.C27H31N3O.C23H23BrN2O.C5H6.CH4O/c2*1-19-29-28(26(31)30(19)2)25-17-21(10-9-20-7-8-20)11-12-24(25)18-27(28)15-13-22-5-3-4-6-23(22)14-16-27;1-30-24(31)27(29-25(30)28)23-16-19(9-8-18-6-7-18)10-11-22(23)17-26(27)14-12-20-4-2-3-5-21(20)13-15-26;1-15-25-23(21(27)26(15)2)20-13-19(24)8-7-18(20)14-22(23)11-9-16-5-3-4-6-17(16)10-12-22;1-2-5-3-4-5;1-2/h3-6,11-12,17,20H,7-10,13-16,18H2,1-2H3;3-6,11-12,17,20H,7-8,13-16,18H2,1-2H3;2-5,10-11,16,18H,6-9,12-15,17H2,1H3,(H2,28,29);3-8,13H,9-12,14H2,1-2H3;1,5H,3-4H2;2H,1H3
InChIKeyFZADVXDSNUTTOQ-UHFFFAOYSA-N
MW1756.19 g/mol
LogP19.32
Rot. Bonds6

About CID 158184846

CID 158184846 (PubChem CID 158184846) has the molecular formula C112H124BrN9O5 and a molecular weight of 1756.19 g/mol.

Molecular Properties

Compound NameCID 158184846
PubChem CID158184846
Molecular FormulaC112H124BrN9O5
Molecular Weight1756.19 g/mol
Exact Mass1753.89
IUPAC Name—
SMILESC#CC1CC1.CC1=NC2(C(=O)N1C)c1cc(Br)ccc1CC21CCc2ccccc2CC1.CC1=NC2(C(=O)N1C)c1cc(C#CC3CC3)ccc1CC21CCc2ccccc2CC1.CC1=NC2(C(=O)N1C)c1cc(CCC3CC3)ccc1CC21CCc2ccccc2CC1.CN1C(=O)C2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCc2ccccc2CC1.CO
InChIInChI=1S/C28H32N2O.C28H28N2O.C27H31N3O.C23H23BrN2O.C5H6.CH4O/c2*1-19-29-28(26(31)30(19)2)25-17-21(10-9-20-7-8-20)11-12-24(25)18-27(28)15-13-22-5-3-4-6-23(22)14-16-27;1-30-24(31)27(29-25(30)28)23-16-19(9-8-18-6-7-18)10-11-22(23)17-26(27)14-12-20-4-2-3-5-21(20)13-15-26;1-15-25-23(21(27)26(15)2)20-13-19(24)8-7-18(20)14-22(23)11-9-16-5-3-4-6-17(16)10-12-22;1-2-5-3-4-5;1-2/h3-6,11-12,17,20H,7-10,13-16,18H2,1-2H3;3-6,11-12,17,20H,7-8,13-16,18H2,1-2H3;2-5,10-11,16,18H,6-9,12-15,17H2,1H3,(H2,28,29);3-8,13H,9-12,14H2,1-2H3;1,5H,3-4H2;2H,1H3
InChIKeyFZADVXDSNUTTOQ-UHFFFAOYSA-N
XLogP19.32
TPSA176.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001756.19
LogP ≤ 519.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158184846?
The IUPAC name of CID 158184846 (CID 158184846) is not available.
What is the SMILES notation for CID 158184846?
The canonical SMILES for CID 158184846 is C#CC1CC1.CC1=NC2(C(=O)N1C)c1cc(Br)ccc1CC21CCc2ccccc2CC1.CC1=NC2(C(=O)N1C)c1cc(C#CC3CC3)ccc1CC21CCc2ccccc2CC1.CC1=NC2(C(=O)N1C)c1cc(CCC3CC3)ccc1CC21CCc2ccccc2CC1.CN1C(=O)C2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCc2ccccc2CC1.CO.
What is the InChIKey of CID 158184846?
The InChIKey is FZADVXDSNUTTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O.C28H28N2O.C27H31N3O.C23H23BrN2O.C5H6.CH4O/c2*1-19-29-28(26(31)30(19)2)25-17-21(10-9-20-7-8-20)11-12-24(25)18-27(28)15-13-22-5-3-4-6-23(22)14-16-27;1-30-24(31)27(29-25(30)28)23-16-19(9-8-18-6-7-18)10-11-22(23)17-26(27)14-12-20-4-2-3-5-21(20)13-15-26;1-15-25-23(21(27)26(15)2)20-13-19(24)8-7-18(20)14-22(23)11-9-16-5-3-4-6-17(16)10-12-22;1-2-5-3-4-5;1-2/h3-6,11-12,17,20H,7-10,13-16,18H2,1-2H3;3-6,11-12,17,20H,7-8,13-16,18H2,1-2H3;2-5,10-11,16,18H,6-9,12-15,17H2,1H3,(H2,28,29);3-8,13H,9-12,14H2,1-2H3;1,5H,3-4H2;2H,1H3.
What are the key properties of CID 158184846?
CID 158184846 has a molecular weight of 1756.19 g/mol, XLogP of 19.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158184846 is sourced from PubChem (CID 158184846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).