CID 174073680

C45H18B8N4O2 — CID 174073680

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c([B])c([B])c1n2-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2ccc(-c4cccc5c4oc4ccccc45)cc23)n1
InChIInChI=1S/C45H18B8N4O2/c46-32-30-31-33(47)35(49)37(51)39(53)41(31)57(40(30)38(52)36(50)34(32)48)45-55-43(19-7-2-1-3-8-19)54-44(56-45)21-13-15-24-26-17-20(14-16-28(26)58-29(24)18-21)22-10-6-11-25-23-9-4-5-12-27(23)59-42(22)25/h1-18H
InChIKeySXELTTPWLKBORL-UHFFFAOYSA-N
MW733.16 g/mol
LogP2.12
Rot. Bonds4

About CID 174073680

CID 174073680 (PubChem CID 174073680) has the molecular formula C45H18B8N4O2 and a molecular weight of 733.16 g/mol.

Molecular Properties

Compound NameCID 174073680
PubChem CID174073680
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(-c2ccc3c(c2)oc2ccc(-c4cccc5c4oc4ccccc45)cc23)n1
InChIInChI=1S/C45H18B8N4O2/c46-32-30-31-33(47)35(49)37(51)39(53)41(31)57(40(30)38(52)36(50)34(32)48)45-55-43(19-7-2-1-3-8-19)54-44(56-45)21-13-15-24-26-17-20(14-16-28(26)58-29(24)18-21)22-10-6-11-25-23-9-4-5-12-27(23)59-42(22)25/h1-18H
InChIKeySXELTTPWLKBORL-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 174073673
CID 174073673
9-[4-(6-dibenzofuran-3-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358310
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 168770005
2-dibenzofuran-3-yl-4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850264
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
9-[4-(6-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;9-[4-phenyl-6-(6-phenyldibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazole;9-[4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 164978383
2-[8-(2-dibenzofuran-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192137
2-[6-(2-dibenzofuran-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170192190
9-[4-[4-(7-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358295
2-dibenzofuran-3-yl-4-[3-[3-(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)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146431709
9-[4-(6-dibenzofuran-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358189
1-phenyl-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 164932839

Frequently Asked Questions

What is the IUPAC name of CID 174073680?
The IUPAC name of CID 174073680 (CID 174073680) is not available.
What is the SMILES notation for CID 174073680?
The canonical SMILES for CID 174073680 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c([B])c([B])c1n2-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2ccc(-c4cccc5c4oc4ccccc45)cc23)n1.
What is the InChIKey of CID 174073680?
The InChIKey is SXELTTPWLKBORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18B8N4O2/c46-32-30-31-33(47)35(49)37(51)39(53)41(31)57(40(30)38(52)36(50)34(32)48)45-55-43(19-7-2-1-3-8-19)54-44(56-45)21-13-15-24-26-17-20(14-16-28(26)58-29(24)18-21)22-10-6-11-25-23-9-4-5-12-27(23)59-42(22)25/h1-18H.
What are the key properties of CID 174073680?
CID 174073680 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 174073680 is sourced from PubChem (CID 174073680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).