CID 174073673

C45H18B8N4O2 — CID 174073673

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c([B])c([B])c1n2-c1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccc(-c4cccc5c4oc4ccccc45)cc23)n1
InChIInChI=1S/C45H18B8N4O2/c46-31-29-30-32(47)34(49)36(51)38(53)40(30)57(39(29)37(52)35(50)33(31)48)45-55-43(19-8-2-1-3-9-19)54-44(56-45)25-14-7-13-24-26-18-20(16-17-28(26)59-42(24)25)21-11-6-12-23-22-10-4-5-15-27(22)58-41(21)23/h1-18H
InChIKeyKWZPBIGSIHJOJO-UHFFFAOYSA-N
MW733.16 g/mol
LogP2.12
Rot. Bonds4

About CID 174073673

CID 174073673 (PubChem CID 174073673) has the molecular formula C45H18B8N4O2 and a molecular weight of 733.16 g/mol.

Molecular Properties

Compound NameCID 174073673
PubChem CID174073673
Molecular FormulaC45H18B8N4O2
Molecular Weight733.16 g/mol
Exact Mass734.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c([B])c([B])c1n2-c1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccc(-c4cccc5c4oc4ccccc45)cc23)n1
InChIInChI=1S/C45H18B8N4O2/c46-31-29-30-32(47)34(49)36(51)38(53)40(30)57(39(29)37(52)35(50)33(31)48)45-55-43(19-8-2-1-3-9-19)54-44(56-45)25-14-7-13-24-26-18-20(16-17-28(26)59-42(24)25)21-11-6-12-23-22-10-4-5-15-27(22)58-41(21)23/h1-18H
InChIKeyKWZPBIGSIHJOJO-UHFFFAOYSA-N
XLogP2.12
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.16
LogP ≤ 52.12
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 174073680
CID 174073680
2-dibenzofuran-4-yl-4-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155077824
9-[4-(9-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155357986
2-(2-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402367
2-(6-dibenzofuran-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 146519914
9-[4-(6-dibenzofuran-3-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358310
2-dibenzofuran-4-yl-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 166953249
2-phenyl-4-[4-(8-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850254
2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 146431714
9-[4-(7-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[4-(7-dibenzofuran-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[4-(7-dibenzofuran-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[4-(7-dibenzofuran-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 159381403
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 147201996
2-dibenzofuran-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 166952322

Frequently Asked Questions

What is the IUPAC name of CID 174073673?
The IUPAC name of CID 174073673 (CID 174073673) is not available.
What is the SMILES notation for CID 174073673?
The canonical SMILES for CID 174073673 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c([B])c([B])c1n2-c1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccc(-c4cccc5c4oc4ccccc45)cc23)n1.
What is the InChIKey of CID 174073673?
The InChIKey is KWZPBIGSIHJOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18B8N4O2/c46-31-29-30-32(47)34(49)36(51)38(53)40(30)57(39(29)37(52)35(50)33(31)48)45-55-43(19-8-2-1-3-9-19)54-44(56-45)25-14-7-13-24-26-18-20(16-17-28(26)59-42(24)25)21-11-6-12-23-22-10-4-5-15-27(22)58-41(21)23/h1-18H.
What are the key properties of CID 174073673?
CID 174073673 has a molecular weight of 733.16 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073673 is sourced from PubChem (CID 174073673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).