CID 174102531

C51H31B2N3O18S — CID 174102531

IUPAC—
SMILES[B]c1c(O)c(O)c(O)c(-c2c(O)c(O)c(O)c(-c3nc(-c4c(O)c(O)c(O)c(O)c4O)nc(-c4c(O)c(O)c(O)c5c4sc4c(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)c([B])c(O)c(O)c45)n3)c2O)c1O
InChIInChI=1S/C51H31B2N3O18S/c52-27-19(18-8-4-7-17(13-18)16-11-9-15(10-12-16)14-5-2-1-3-6-14)47-22(33(61)39(27)67)23-34(62)42(70)38(66)26(48(23)75-47)51-55-49(54-50(56-51)25-36(64)44(72)46(74)45(73)37(25)65)24-29(57)20(31(59)41(69)35(24)63)21-30(58)28(53)40(68)43(71)32(21)60/h1-13,57-74H
InChIKeyFJGLSZNLKGHQDE-UHFFFAOYSA-N
MW1027.50 g/mol
LogP6.20
Rot. Bonds7

About CID 174102531

CID 174102531 (PubChem CID 174102531) has the molecular formula C51H31B2N3O18S and a molecular weight of 1027.50 g/mol.

Molecular Properties

Compound NameCID 174102531
PubChem CID174102531
Molecular FormulaC51H31B2N3O18S
Molecular Weight1027.50 g/mol
Exact Mass1027.15
IUPAC Name—
SMILES[B]c1c(O)c(O)c(O)c(-c2c(O)c(O)c(O)c(-c3nc(-c4c(O)c(O)c(O)c(O)c4O)nc(-c4c(O)c(O)c(O)c5c4sc4c(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)c([B])c(O)c(O)c45)n3)c2O)c1O
InChIInChI=1S/C51H31B2N3O18S/c52-27-19(18-8-4-7-17(13-18)16-11-9-15(10-12-16)14-5-2-1-3-6-14)47-22(33(61)39(27)67)23-34(62)42(70)38(66)26(48(23)75-47)51-55-49(54-50(56-51)25-36(64)44(72)46(74)45(73)37(25)65)24-29(57)20(31(59)41(69)35(24)63)21-30(58)28(53)40(68)43(71)32(21)60/h1-13,57-74H
InChIKeyFJGLSZNLKGHQDE-UHFFFAOYSA-N
XLogP6.20
TPSA402.81 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001027.50
LogP ≤ 56.20
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

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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Related Compounds

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CID 174072955
CID 174072955
CID 174073285
CID 174073285
CID 174101918
CID 174101918
CID 167515883
CID 167515883
7,9-dinaphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,8-heptol
CID 163766760
CID 174343531
CID 174343531
CID 174096522
CID 174096522
CID 174072821
CID 174072821
CID 174112667
CID 174112667
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194

Frequently Asked Questions

What is the IUPAC name of CID 174102531?
The IUPAC name of CID 174102531 (CID 174102531) is not available.
What is the SMILES notation for CID 174102531?
The canonical SMILES for CID 174102531 is [B]c1c(O)c(O)c(O)c(-c2c(O)c(O)c(O)c(-c3nc(-c4c(O)c(O)c(O)c(O)c4O)nc(-c4c(O)c(O)c(O)c5c4sc4c(-c6cccc(-c7ccc(-c8ccccc8)cc7)c6)c([B])c(O)c(O)c45)n3)c2O)c1O.
What is the InChIKey of CID 174102531?
The InChIKey is FJGLSZNLKGHQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31B2N3O18S/c52-27-19(18-8-4-7-17(13-18)16-11-9-15(10-12-16)14-5-2-1-3-6-14)47-22(33(61)39(27)67)23-34(62)42(70)38(66)26(48(23)75-47)51-55-49(54-50(56-51)25-36(64)44(72)46(74)45(73)37(25)65)24-29(57)20(31(59)41(69)35(24)63)21-30(58)28(53)40(68)43(71)32(21)60/h1-13,57-74H.
What are the key properties of CID 174102531?
CID 174102531 has a molecular weight of 1027.50 g/mol, XLogP of 6.20, 7 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102531 is sourced from PubChem (CID 174102531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).