CID 174045483

C45H16B10N4O2 — CID 174045483

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c2c([B])c([B])c2c3c3c([B])c([B])c([B])c([B])c3n2-c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)c1[B]
InChIInChI=1S/C45H16B10N4O2/c46-29-25-28-40(36(53)31(48)26-27-30(47)33(50)35(52)38(55)42(27)61-41(26)28)59(39(25)37(54)34(51)32(29)49)20-12-14-23-22(16-20)21-13-11-19(15-24(21)60-23)45-57-43(17-7-3-1-4-8-17)56-44(58-45)18-9-5-2-6-10-18/h1-16H
InChIKeyQHDUYKOCBYHQLI-UHFFFAOYSA-N
MW752.77 g/mol
LogP-0.29
Rot. Bonds4

About CID 174045483

CID 174045483 (PubChem CID 174045483) has the molecular formula C45H16B10N4O2 and a molecular weight of 752.77 g/mol.

Molecular Properties

Compound NameCID 174045483
PubChem CID174045483
Molecular FormulaC45H16B10N4O2
Molecular Weight752.77 g/mol
Exact Mass754.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c2c([B])c([B])c2c3c3c([B])c([B])c([B])c([B])c3n2-c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)c1[B]
InChIInChI=1S/C45H16B10N4O2/c46-29-25-28-40(36(53)31(48)26-27-30(47)33(50)35(52)38(55)42(27)61-41(26)28)59(39(25)37(54)34(51)32(29)49)20-12-14-23-22(16-20)21-13-11-19(15-24(21)60-23)45-57-43(17-7-3-1-4-8-17)56-44(58-45)18-9-5-2-6-10-18/h1-16H
InChIKeyQHDUYKOCBYHQLI-UHFFFAOYSA-N
XLogP-0.29
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.77
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174045536
CID 174045536
CID 174101919
CID 174101919
CID 174071799
CID 174071799
CID 174073680
CID 174073680
CID 174097443
CID 174097443
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 174072867
CID 174072867
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenylcarbazole
CID 146336156
CID 174073493
CID 174073493
9-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
CID 166953169
CID 174073673
CID 174073673
12-dibenzofuran-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 139497007

Frequently Asked Questions

What is the IUPAC name of CID 174045483?
The IUPAC name of CID 174045483 (CID 174045483) is not available.
What is the SMILES notation for CID 174045483?
The canonical SMILES for CID 174045483 is [B]c1c([B])c([B])c2c(oc3c2c([B])c([B])c2c3c3c([B])c([B])c([B])c([B])c3n2-c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)c1[B].
What is the InChIKey of CID 174045483?
The InChIKey is QHDUYKOCBYHQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H16B10N4O2/c46-29-25-28-40(36(53)31(48)26-27-30(47)33(50)35(52)38(55)42(27)61-41(26)28)59(39(25)37(54)34(51)32(29)49)20-12-14-23-22(16-20)21-13-11-19(15-24(21)60-23)45-57-43(17-7-3-1-4-8-17)56-44(58-45)18-9-5-2-6-10-18/h1-16H.
What are the key properties of CID 174045483?
CID 174045483 has a molecular weight of 752.77 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045483 is sourced from PubChem (CID 174045483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).