CID 174120702

C40H23B3N2O — CID 174120702

IUPAC—
SMILES[B]C([B])([B])c1nc2ccccc2n1-c1c2ccccc2c(-c2cccc3oc4ccccc4c23)c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C40H23B3N2O/c41-40(42,43)39-44-32-17-7-8-18-33(32)45(39)38-27-14-5-4-13-26(27)36(31-23-25(21-22-28(31)38)24-11-2-1-3-12-24)30-16-10-20-35-37(30)29-15-6-9-19-34(29)46-35/h1-23H
InChIKeyBBYLHJUTGBYYOX-UHFFFAOYSA-N
MW580.07 g/mol
LogP9.18
Rot. Bonds4

About CID 174120702

CID 174120702 (PubChem CID 174120702) has the molecular formula C40H23B3N2O and a molecular weight of 580.07 g/mol.

Molecular Properties

Compound NameCID 174120702
PubChem CID174120702
Molecular FormulaC40H23B3N2O
Molecular Weight580.07 g/mol
Exact Mass580.21
IUPAC Name—
SMILES[B]C([B])([B])c1nc2ccccc2n1-c1c2ccccc2c(-c2cccc3oc4ccccc4c23)c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C40H23B3N2O/c41-40(42,43)39-44-32-17-7-8-18-33(32)45(39)38-27-14-5-4-13-26(27)36(31-23-25(21-22-28(31)38)24-11-2-1-3-12-24)30-16-10-20-35-37(30)29-15-6-9-19-34(29)46-35/h1-23H
InChIKeyBBYLHJUTGBYYOX-UHFFFAOYSA-N
XLogP9.18
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.07
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236505
1-(10-dibenzofuran-1-yl-2,7-diphenylanthracen-9-yl)dibenzofuran
CID 168795804
CID 174120001
CID 174120001
1-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]-2-ethylbenzimidazole
CID 170236605
2-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)phenyl]-1-naphthalen-2-ylbenzimidazole
CID 170236636
1-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169071484
CID 174120328
CID 174120328
9-[10-[8-(10-carbazol-9-ylanthracen-9-yl)dibenzofuran-1-yl]anthracen-9-yl]carbazole;3,6-ditert-butyl-9-[10-[8-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzofuran-1-yl]anthracen-9-yl]carbazole;9-[10-[8-[10-(3,6-diphenylcarbazol-9-yl)anthracen-9-yl]dibenzofuran-1-yl]anthracen-9-yl]-3,6-diphenylcarbazole
CID 159599118
CID 174120240
CID 174120240
2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070462
2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071309
CID 174119871
CID 174119871

Frequently Asked Questions

What is the IUPAC name of CID 174120702?
The IUPAC name of CID 174120702 (CID 174120702) is not available.
What is the SMILES notation for CID 174120702?
The canonical SMILES for CID 174120702 is [B]C([B])([B])c1nc2ccccc2n1-c1c2ccccc2c(-c2cccc3oc4ccccc4c23)c2cc(-c3ccccc3)ccc12.
What is the InChIKey of CID 174120702?
The InChIKey is BBYLHJUTGBYYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23B3N2O/c41-40(42,43)39-44-32-17-7-8-18-33(32)45(39)38-27-14-5-4-13-26(27)36(31-23-25(21-22-28(31)38)24-11-2-1-3-12-24)30-16-10-20-35-37(30)29-15-6-9-19-34(29)46-35/h1-23H.
What are the key properties of CID 174120702?
CID 174120702 has a molecular weight of 580.07 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120702 is sourced from PubChem (CID 174120702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).