CID 157298428

C78H77B3Cl4N14O9S3 — CID 157298428

IUPAC—
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(C4CNC4)CC3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CCN([B]C=O)CC3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CCNCC3)cc3c(Cl)ccnc32)cc1.O=C[B]N1CC(N2CC=C(c3cc4c(Cl)ccnc4[nH]3)CC2)C1.[B]C=O
InChIInChI=1S/C22H23ClN4O2S.C20H18BClN3O3S.C19H18ClN3O2S.C16H17BClN4O.CHBO/c1-15-2-4-18(5-3-15)30(28,29)27-21(12-19-20(23)6-9-25-22(19)27)16-7-10-26(11-8-16)17-13-24-14-17;1-14-2-4-16(5-3-14)29(27,28)25-19(12-17-18(22)6-9-23-20(17)25)15-7-10-24(11-8-15)21-13-26;1-13-2-4-15(5-3-13)26(24,25)23-18(14-6-9-21-10-7-14)12-16-17(20)8-11-22-19(16)23;18-14-1-4-19-16-13(14)7-15(20-16)11-2-5-21(6-3-11)12-8-22(9-12)17-10-23;2-1-3/h2-7,9,12,17,24H,8,10-11,13-14H2,1H3;2-7,9,12-13H,8,10-11H2,1H3;2-6,8,11-12,21H,7,9-10H2,1H3;1-2,4,7,10,12H,3,5-6,8-9H2,(H,19,20);1H
InChIKeyLKGCYRAVHJRLID-UHFFFAOYSA-N
MW1625.01 g/mol
LogP11.19
Rot. Bonds16

About CID 157298428

CID 157298428 (PubChem CID 157298428) has the molecular formula C78H77B3Cl4N14O9S3 and a molecular weight of 1625.01 g/mol.

Molecular Properties

Compound NameCID 157298428
PubChem CID157298428
Molecular FormulaC78H77B3Cl4N14O9S3
Molecular Weight1625.01 g/mol
Exact Mass1622.42
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)n2c(C3=CCN(C4CNC4)CC3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CCN([B]C=O)CC3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CCNCC3)cc3c(Cl)ccnc32)cc1.O=C[B]N1CC(N2CC=C(c3cc4c(Cl)ccnc4[nH]3)CC2)C1.[B]C=O
InChIInChI=1S/C22H23ClN4O2S.C20H18BClN3O3S.C19H18ClN3O2S.C16H17BClN4O.CHBO/c1-15-2-4-18(5-3-15)30(28,29)27-21(12-19-20(23)6-9-25-22(19)27)16-7-10-26(11-8-16)17-13-24-14-17;1-14-2-4-16(5-3-14)29(27,28)25-19(12-17-18(22)6-9-23-20(17)25)15-7-10-24(11-8-15)21-13-26;1-13-2-4-15(5-3-13)26(24,25)23-18(14-6-9-21-10-7-14)12-16-17(20)8-11-22-19(16)23;18-14-1-4-19-16-13(14)7-15(20-16)11-2-5-21(6-3-11)12-8-22(9-12)17-10-23;2-1-3/h2-7,9,12,17,24H,8,10-11,13-14H2,1H3;2-7,9,12-13H,8,10-11H2,1H3;2-6,8,11-12,21H,7,9-10H2,1H3;1-2,4,7,10,12H,3,5-6,8-9H2,(H,19,20);1H
InChIKeyLKGCYRAVHJRLID-UHFFFAOYSA-N
XLogP11.19
TPSA272.79 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.01
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157298428?
The IUPAC name of CID 157298428 (CID 157298428) is not available.
What is the SMILES notation for CID 157298428?
The canonical SMILES for CID 157298428 is Cc1ccc(S(=O)(=O)n2c(C3=CCN(C4CNC4)CC3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CCN([B]C=O)CC3)cc3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C3=CCNCC3)cc3c(Cl)ccnc32)cc1.O=C[B]N1CC(N2CC=C(c3cc4c(Cl)ccnc4[nH]3)CC2)C1.[B]C=O.
What is the InChIKey of CID 157298428?
The InChIKey is LKGCYRAVHJRLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S.C20H18BClN3O3S.C19H18ClN3O2S.C16H17BClN4O.CHBO/c1-15-2-4-18(5-3-15)30(28,29)27-21(12-19-20(23)6-9-25-22(19)27)16-7-10-26(11-8-16)17-13-24-14-17;1-14-2-4-16(5-3-14)29(27,28)25-19(12-17-18(22)6-9-23-20(17)25)15-7-10-24(11-8-15)21-13-26;1-13-2-4-15(5-3-13)26(24,25)23-18(14-6-9-21-10-7-14)12-16-17(20)8-11-22-19(16)23;18-14-1-4-19-16-13(14)7-15(20-16)11-2-5-21(6-3-11)12-8-22(9-12)17-10-23;2-1-3/h2-7,9,12,17,24H,8,10-11,13-14H2,1H3;2-7,9,12-13H,8,10-11H2,1H3;2-6,8,11-12,21H,7,9-10H2,1H3;1-2,4,7,10,12H,3,5-6,8-9H2,(H,19,20);1H.
What are the key properties of CID 157298428?
CID 157298428 has a molecular weight of 1625.01 g/mol, XLogP of 11.19, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157298428 is sourced from PubChem (CID 157298428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).