CID 174101918

C46H29B4N3O7S — CID 174101918

IUPAC—
SMILES[B]/C=C(O)/C(O)=C(/[B])c1c(C)sc2c(-c3c(O)c([B])c(O)c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3O)c(O)c(O)c([B])c12
InChIInChI=1S/C46H29B4N3O7S/c1-21-29(34(48)37(55)28(54)20-47)30-35(49)42(60)41(59)32(43(30)61-21)31-38(56)33(40(58)36(50)39(31)57)46-52-44(26-16-12-24(13-17-26)22-8-4-2-5-9-22)51-45(53-46)27-18-14-25(15-19-27)23-10-6-3-7-11-23/h2-20,54-60H,1H3/b28-20-,37-34-
InChIKeyOTZBOCAOCYSUAH-YZBRCZRRSA-N
MW811.07 g/mol
LogP7.48
Rot. Bonds8

About CID 174101918

CID 174101918 (PubChem CID 174101918) has the molecular formula C46H29B4N3O7S and a molecular weight of 811.07 g/mol.

Molecular Properties

Compound NameCID 174101918
PubChem CID174101918
Molecular FormulaC46H29B4N3O7S
Molecular Weight811.07 g/mol
Exact Mass811.21
IUPAC Name—
SMILES[B]/C=C(O)/C(O)=C(/[B])c1c(C)sc2c(-c3c(O)c([B])c(O)c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3O)c(O)c(O)c([B])c12
InChIInChI=1S/C46H29B4N3O7S/c1-21-29(34(48)37(55)28(54)20-47)30-35(49)42(60)41(59)32(43(30)61-21)31-38(56)33(40(58)36(50)39(31)57)46-52-44(26-16-12-24(13-17-26)22-8-4-2-5-9-22)51-45(53-46)27-18-14-25(15-19-27)23-10-6-3-7-11-23/h2-20,54-60H,1H3/b28-20-,37-34-
InChIKeyOTZBOCAOCYSUAH-YZBRCZRRSA-N
XLogP7.48
TPSA180.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 57.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174101918?
The IUPAC name of CID 174101918 (CID 174101918) is not available.
What is the SMILES notation for CID 174101918?
The canonical SMILES for CID 174101918 is [B]/C=C(O)/C(O)=C(/[B])c1c(C)sc2c(-c3c(O)c([B])c(O)c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3O)c(O)c(O)c([B])c12.
What is the InChIKey of CID 174101918?
The InChIKey is OTZBOCAOCYSUAH-YZBRCZRRSA-N. The full InChI is InChI=1S/C46H29B4N3O7S/c1-21-29(34(48)37(55)28(54)20-47)30-35(49)42(60)41(59)32(43(30)61-21)31-38(56)33(40(58)36(50)39(31)57)46-52-44(26-16-12-24(13-17-26)22-8-4-2-5-9-22)51-45(53-46)27-18-14-25(15-19-27)23-10-6-3-7-11-23/h2-20,54-60H,1H3/b28-20-,37-34-.
What are the key properties of CID 174101918?
CID 174101918 has a molecular weight of 811.07 g/mol, XLogP of 7.48, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101918 is sourced from PubChem (CID 174101918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).