CID 174045536

C45H16B12N4O — CID 174045536

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)c3c2[B])c([B])c1[B]
InChIInChI=1S/C45H16B12N4O/c46-29-26(25-30(47)35(52)38(55)36(53)31(25)48)34(51)41-27(32(29)49)28-33(50)37(54)39(56)40(57)42(28)61(41)20-12-14-23-22(16-20)21-13-11-19(15-24(21)62-23)45-59-43(17-7-3-1-4-8-17)58-44(60-45)18-9-5-2-6-10-18/h1-16H
InChIKeyYENFSKCFEAAAGT-UHFFFAOYSA-N
MW758.39 g/mol
LogP-2.94
Rot. Bonds5

About CID 174045536

CID 174045536 (PubChem CID 174045536) has the molecular formula C45H16B12N4O and a molecular weight of 758.39 g/mol.

Molecular Properties

Compound NameCID 174045536
PubChem CID174045536
Molecular FormulaC45H16B12N4O
Molecular Weight758.39 g/mol
Exact Mass760.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)c3c2[B])c([B])c1[B]
InChIInChI=1S/C45H16B12N4O/c46-29-26(25-30(47)35(52)38(55)36(53)31(25)48)34(51)41-27(32(29)49)28-33(50)37(54)39(56)40(57)42(28)61(41)20-12-14-23-22(16-20)21-13-11-19(15-24(21)62-23)45-59-43(17-7-3-1-4-8-17)58-44(60-45)18-9-5-2-6-10-18/h1-16H
InChIKeyYENFSKCFEAAAGT-UHFFFAOYSA-N
XLogP-2.94
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.39
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174101919
CID 174101919
CID 174045483
CID 174045483
CID 174097443
CID 174097443
CID 174071799
CID 174071799
CID 174073493
CID 174073493
CID 176917239
CID 176917239
CID 174103835
CID 174103835
CID 174073680
CID 174073680
CID 174103613
CID 174103613
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917131
CID 171620024
CID 171620024
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenylcarbazole
CID 146336156

Frequently Asked Questions

What is the IUPAC name of CID 174045536?
The IUPAC name of CID 174045536 (CID 174045536) is not available.
What is the SMILES notation for CID 174045536?
The canonical SMILES for CID 174045536 is [B]c1c([B])c([B])c(-c2c([B])c([B])c3c4c([B])c([B])c([B])c([B])c4n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c5c4)c3c2[B])c([B])c1[B].
What is the InChIKey of CID 174045536?
The InChIKey is YENFSKCFEAAAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H16B12N4O/c46-29-26(25-30(47)35(52)38(55)36(53)31(25)48)34(51)41-27(32(29)49)28-33(50)37(54)39(56)40(57)42(28)61(41)20-12-14-23-22(16-20)21-13-11-19(15-24(21)62-23)45-59-43(17-7-3-1-4-8-17)58-44(60-45)18-9-5-2-6-10-18/h1-16H.
What are the key properties of CID 174045536?
CID 174045536 has a molecular weight of 758.39 g/mol, XLogP of -2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045536 is sourced from PubChem (CID 174045536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).