CID 174102585

C45H23B3N4O10 — CID 174102585

IUPAC—
SMILES[B]c1c(O)c(O)c2oc3c(c(O)c4c5c(O)c(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c([B])c(O)c5n5c6c(O)c(O)c(O)c([B])c6c3c45)c2c1O
InChIInChI=1S/C45H23B3N4O10/c46-26-19(17-12-7-13-18(14-17)45-50-43(15-8-3-1-4-9-15)49-44(51-45)16-10-5-2-6-11-16)32(53)22-21-29-23(20-27(47)36(57)39(60)38(59)30(20)52(29)31(22)35(26)56)41-24(33(21)54)25-34(55)28(48)37(58)40(61)42(25)62-41/h1-14,53-61H
InChIKeyXPJJCYBRCMSXQA-UHFFFAOYSA-N
MW812.13 g/mol
LogP5.32
Rot. Bonds4

About CID 174102585

CID 174102585 (PubChem CID 174102585) has the molecular formula C45H23B3N4O10 and a molecular weight of 812.13 g/mol.

Molecular Properties

Compound NameCID 174102585
PubChem CID174102585
Molecular FormulaC45H23B3N4O10
Molecular Weight812.13 g/mol
Exact Mass812.17
IUPAC Name—
SMILES[B]c1c(O)c(O)c2oc3c(c(O)c4c5c(O)c(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c([B])c(O)c5n5c6c(O)c(O)c(O)c([B])c6c3c45)c2c1O
InChIInChI=1S/C45H23B3N4O10/c46-26-19(17-12-7-13-18(14-17)45-50-43(15-8-3-1-4-9-15)49-44(51-45)16-10-5-2-6-11-16)32(53)22-21-29-23(20-27(47)36(57)39(60)38(59)30(20)52(29)31(22)35(26)56)41-24(33(21)54)25-34(55)28(48)37(58)40(61)42(25)62-41/h1-14,53-61H
InChIKeyXPJJCYBRCMSXQA-UHFFFAOYSA-N
XLogP5.32
TPSA238.29 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500812.13
LogP ≤ 55.32
H-Bond Donors ≤ 59
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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Related Compounds

CID 174343531
CID 174343531
2-phenyl-4,6-bis[3-(6-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 139549183
CID 174102531
CID 174102531
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylcarbazol-9-yl)dibenzofuran-1,2,4,6,7,9-hexol
CID 174169203
2-phenyl-4-(3-phenylphenyl)-6-[4-[6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 177144922
CID 174134250
CID 174134250
9-[4-phenyl-6-[3-(6-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 171599823
CID 174102437
CID 174102437
CID 174112354
CID 174112354
CID 174061889
CID 174061889
CID 174072998
CID 174072998
CID 174147439
CID 174147439

Frequently Asked Questions

What is the IUPAC name of CID 174102585?
The IUPAC name of CID 174102585 (CID 174102585) is not available.
What is the SMILES notation for CID 174102585?
The canonical SMILES for CID 174102585 is [B]c1c(O)c(O)c2oc3c(c(O)c4c5c(O)c(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c([B])c(O)c5n5c6c(O)c(O)c(O)c([B])c6c3c45)c2c1O.
What is the InChIKey of CID 174102585?
The InChIKey is XPJJCYBRCMSXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B3N4O10/c46-26-19(17-12-7-13-18(14-17)45-50-43(15-8-3-1-4-9-15)49-44(51-45)16-10-5-2-6-11-16)32(53)22-21-29-23(20-27(47)36(57)39(60)38(59)30(20)52(29)31(22)35(26)56)41-24(33(21)54)25-34(55)28(48)37(58)40(61)42(25)62-41/h1-14,53-61H.
What are the key properties of CID 174102585?
CID 174102585 has a molecular weight of 812.13 g/mol, XLogP of 5.32, 4 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102585 is sourced from PubChem (CID 174102585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).