CID 174101964

C45H23B4N3O10S — CID 174101964

IUPAC—
SMILES[B]c1c(O)c([B])c2ooc3c(O)c(O)c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c(O)c3c3cc(O)c(O)c4c3sc3c(c(O)c(O)c([B])c34)c2c1[B]
InChIInChI=1S/C45H23B4N3O10S/c46-28-23-25-34(56)37(59)29(47)24-26-32(54)21(53)15-20(41(26)63-42(24)25)22-33(55)27(35(57)38(60)40(22)62-61-39(23)31(49)36(58)30(28)48)45-51-43(18-9-5-2-6-10-18)50-44(52-45)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-15,53-60H
InChIKeyNSLSPNGWGFHKQG-UHFFFAOYSA-N
MW841.01 g/mol
LogP5.50
Rot. Bonds4

About CID 174101964

CID 174101964 (PubChem CID 174101964) has the molecular formula C45H23B4N3O10S and a molecular weight of 841.01 g/mol.

Molecular Properties

Compound NameCID 174101964
PubChem CID174101964
Molecular FormulaC45H23B4N3O10S
Molecular Weight841.01 g/mol
Exact Mass841.15
IUPAC Name—
SMILES[B]c1c(O)c([B])c2ooc3c(O)c(O)c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c(O)c3c3cc(O)c(O)c4c3sc3c(c(O)c(O)c([B])c34)c2c1[B]
InChIInChI=1S/C45H23B4N3O10S/c46-28-23-25-34(56)37(59)29(47)24-26-32(54)21(53)15-20(41(26)63-42(24)25)22-33(55)27(35(57)38(60)40(22)62-61-39(23)31(49)36(58)30(28)48)45-51-43(18-9-5-2-6-10-18)50-44(52-45)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-15,53-60H
InChIKeyNSLSPNGWGFHKQG-UHFFFAOYSA-N
XLogP5.50
TPSA226.79 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 55.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174101964?
The IUPAC name of CID 174101964 (CID 174101964) is not available.
What is the SMILES notation for CID 174101964?
The canonical SMILES for CID 174101964 is [B]c1c(O)c([B])c2ooc3c(O)c(O)c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c(O)c3c3cc(O)c(O)c4c3sc3c(c(O)c(O)c([B])c34)c2c1[B].
What is the InChIKey of CID 174101964?
The InChIKey is NSLSPNGWGFHKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B4N3O10S/c46-28-23-25-34(56)37(59)29(47)24-26-32(54)21(53)15-20(41(26)63-42(24)25)22-33(55)27(35(57)38(60)40(22)62-61-39(23)31(49)36(58)30(28)48)45-51-43(18-9-5-2-6-10-18)50-44(52-45)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-15,53-60H.
What are the key properties of CID 174101964?
CID 174101964 has a molecular weight of 841.01 g/mol, XLogP of 5.50, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101964 is sourced from PubChem (CID 174101964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).