CID 174100077

C47H25B5N4O25 — CID 174100077

IUPAC—
SMILES[B]c1c([B])c(O)c2c(c1O)c1c(O)c(O)c([B])c(O)c1n2-c1nc(-n2c3c(O)c([B])c(O)c(O)c3c3c(O)c(O)c(O)c(O)c32)c(O)c(-c2c(O)c(O)c(O)c(O)c2-n2c3c(O)c(O)c([B])c(O)c3c3c(O)c(O)c(O)c(O)c32)c1O
InChIInChI=1S/C47H25B5N4O25/c48-9-10(49)30(66)14-1(21(9)57)3-15(31(67)12(51)33(69)23(3)59)55(14)46-28(64)8(29(65)47(53-46)56-16-5(24(60)34(70)13(52)32(16)68)6-20(56)39(75)45(81)41(77)26(6)62)7-19(38(74)44(80)42(78)27(7)63)54-17-2(22(58)11(50)35(71)36(17)72)4-18(54)37(73)43(79)40(76)25(4)61/h57-81H
InChIKeyORPACVSNMGGTHY-UHFFFAOYSA-N
MW1099.78 g/mol
LogP-1.35
Rot. Bonds4

About CID 174100077

CID 174100077 (PubChem CID 174100077) has the molecular formula C47H25B5N4O25 and a molecular weight of 1099.78 g/mol.

Molecular Properties

Compound NameCID 174100077
PubChem CID174100077
Molecular FormulaC47H25B5N4O25
Molecular Weight1099.78 g/mol
Exact Mass1100.13
IUPAC Name—
SMILES[B]c1c([B])c(O)c2c(c1O)c1c(O)c(O)c([B])c(O)c1n2-c1nc(-n2c3c(O)c([B])c(O)c(O)c3c3c(O)c(O)c(O)c(O)c32)c(O)c(-c2c(O)c(O)c(O)c(O)c2-n2c3c(O)c(O)c([B])c(O)c3c3c(O)c(O)c(O)c(O)c32)c1O
InChIInChI=1S/C47H25B5N4O25/c48-9-10(49)30(66)14-1(21(9)57)3-15(31(67)12(51)33(69)23(3)59)55(14)46-28(64)8(29(65)47(53-46)56-16-5(24(60)34(70)13(52)32(16)68)6-20(56)39(75)45(81)41(77)26(6)62)7-19(38(74)44(80)42(78)27(7)63)54-17-2(22(58)11(50)35(71)36(17)72)4-18(54)37(73)43(79)40(76)25(4)61/h57-81H
InChIKeyORPACVSNMGGTHY-UHFFFAOYSA-N
XLogP-1.35
TPSA533.43 Ų
H-Bond Donors25
H-Bond Acceptors29
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.78
LogP ≤ 5-1.35
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1029

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 174100077?
The IUPAC name of CID 174100077 (CID 174100077) is not available.
What is the SMILES notation for CID 174100077?
The canonical SMILES for CID 174100077 is [B]c1c([B])c(O)c2c(c1O)c1c(O)c(O)c([B])c(O)c1n2-c1nc(-n2c3c(O)c([B])c(O)c(O)c3c3c(O)c(O)c(O)c(O)c32)c(O)c(-c2c(O)c(O)c(O)c(O)c2-n2c3c(O)c(O)c([B])c(O)c3c3c(O)c(O)c(O)c(O)c32)c1O.
What is the InChIKey of CID 174100077?
The InChIKey is ORPACVSNMGGTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25B5N4O25/c48-9-10(49)30(66)14-1(21(9)57)3-15(31(67)12(51)33(69)23(3)59)55(14)46-28(64)8(29(65)47(53-46)56-16-5(24(60)34(70)13(52)32(16)68)6-20(56)39(75)45(81)41(77)26(6)62)7-19(38(74)44(80)42(78)27(7)63)54-17-2(22(58)11(50)35(71)36(17)72)4-18(54)37(73)43(79)40(76)25(4)61/h57-81H.
What are the key properties of CID 174100077?
CID 174100077 has a molecular weight of 1099.78 g/mol, XLogP of -1.35, 4 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100077 is sourced from PubChem (CID 174100077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).