CID 174138595

C44H27BO6 — CID 174138595

IUPAC—
SMILES[B]c1c(O)c(O)c(O)c(O)c1-c1ccc2oc3ccccc3c2c1-c1c2ccccc2c(-c2cccc(-c3ccc(O)cc3)c2)c2ccccc12
InChIInChI=1S/C44H27BO6/c45-40-39(41(47)43(49)44(50)42(40)48)32-20-21-34-37(31-14-5-6-15-33(31)51-34)38(32)36-29-12-3-1-10-27(29)35(28-11-2-4-13-30(28)36)25-9-7-8-24(22-25)23-16-18-26(46)19-17-23/h1-22,46-50H
InChIKeyMDTSMXQQDHTSCR-UHFFFAOYSA-N
MW662.51 g/mol
LogP9.88
Rot. Bonds4

About CID 174138595

CID 174138595 (PubChem CID 174138595) has the molecular formula C44H27BO6 and a molecular weight of 662.51 g/mol.

Molecular Properties

Compound NameCID 174138595
PubChem CID174138595
Molecular FormulaC44H27BO6
Molecular Weight662.51 g/mol
Exact Mass662.19
IUPAC Name—
SMILES[B]c1c(O)c(O)c(O)c(O)c1-c1ccc2oc3ccccc3c2c1-c1c2ccccc2c(-c2cccc(-c3ccc(O)cc3)c2)c2ccccc12
InChIInChI=1S/C44H27BO6/c45-40-39(41(47)43(49)44(50)42(40)48)32-20-21-34-37(31-14-5-6-15-33(31)51-34)38(32)36-29-12-3-1-10-27(29)35(28-11-2-4-13-30(28)36)25-9-7-8-24(22-25)23-16-18-26(46)19-17-23/h1-22,46-50H
InChIKeyMDTSMXQQDHTSCR-UHFFFAOYSA-N
XLogP9.88
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.51
LogP ≤ 59.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze CID 174138595 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 174167645
CID 174138536
CID 174138536
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653669
8-[10-(3,5-diphenylphenyl)anthracen-9-yl]-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 177089190
6-[10-[5-(7-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163891273
2-(3,5-diphenylphenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 134164763
6-[8-[10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]dibenzofuran-2-yl]benzene-1,2,3,4,5-pentol
CID 160775990
CID 174009857
CID 174009857
CID 174028694
CID 174028694
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
1-[2-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]dibenzofuran
CID 174297045
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769

Frequently Asked Questions

What is the IUPAC name of CID 174138595?
The IUPAC name of CID 174138595 (CID 174138595) is not available.
What is the SMILES notation for CID 174138595?
The canonical SMILES for CID 174138595 is [B]c1c(O)c(O)c(O)c(O)c1-c1ccc2oc3ccccc3c2c1-c1c2ccccc2c(-c2cccc(-c3ccc(O)cc3)c2)c2ccccc12.
What is the InChIKey of CID 174138595?
The InChIKey is MDTSMXQQDHTSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BO6/c45-40-39(41(47)43(49)44(50)42(40)48)32-20-21-34-37(31-14-5-6-15-33(31)51-34)38(32)36-29-12-3-1-10-27(29)35(28-11-2-4-13-30(28)36)25-9-7-8-24(22-25)23-16-18-26(46)19-17-23/h1-22,46-50H.
What are the key properties of CID 174138595?
CID 174138595 has a molecular weight of 662.51 g/mol, XLogP of 9.88, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174138595 is sourced from PubChem (CID 174138595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).