CID 174020028

C40H31BO2 — CID 174020028

IUPAC—
SMILES[B]c1c(O)c(C)c(C)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(C4=CC=CCC4)cc23)c1O
InChIInChI=1S/C40H31BO2/c1-24-25(2)39(42)38(41)40(43)35(24)37-32-16-10-9-15-31(32)36(29-19-17-28(18-20-29)26-11-5-3-6-12-26)33-22-21-30(23-34(33)37)27-13-7-4-8-14-27/h3-7,9-13,15-23,42-43H,8,14H2,1-2H3
InChIKeyBSTLEAQSMSXUOX-UHFFFAOYSA-N
MW554.50 g/mol
LogP9.55
Rot. Bonds4

About CID 174020028

CID 174020028 (PubChem CID 174020028) has the molecular formula C40H31BO2 and a molecular weight of 554.50 g/mol.

Molecular Properties

Compound NameCID 174020028
PubChem CID174020028
Molecular FormulaC40H31BO2
Molecular Weight554.50 g/mol
Exact Mass554.24
IUPAC Name—
SMILES[B]c1c(O)c(C)c(C)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(C4=CC=CCC4)cc23)c1O
InChIInChI=1S/C40H31BO2/c1-24-25(2)39(42)38(41)40(43)35(24)37-32-16-10-9-15-31(32)36(29-19-17-28(18-20-29)26-11-5-3-6-12-26)33-22-21-30(23-34(33)37)27-13-7-4-8-14-27/h3-7,9-13,15-23,42-43H,8,14H2,1-2H3
InChIKeyBSTLEAQSMSXUOX-UHFFFAOYSA-N
XLogP9.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174020028 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-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
CID 89144306
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
CID 143119491
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
6-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163460891
2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
CID 89360166
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
CID 170005361
2-[4-[9,10-bis(2,3,4,5,6-pentamethylphenyl)anthracen-2-yl]phenyl]-9,10-bis(2,3,4,5,6-pentamethylphenyl)anthracene
CID 21043365

Frequently Asked Questions

What is the IUPAC name of CID 174020028?
The IUPAC name of CID 174020028 (CID 174020028) is not available.
What is the SMILES notation for CID 174020028?
The canonical SMILES for CID 174020028 is [B]c1c(O)c(C)c(C)c(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(C4=CC=CCC4)cc23)c1O.
What is the InChIKey of CID 174020028?
The InChIKey is BSTLEAQSMSXUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BO2/c1-24-25(2)39(42)38(41)40(43)35(24)37-32-16-10-9-15-31(32)36(29-19-17-28(18-20-29)26-11-5-3-6-12-26)33-22-21-30(23-34(33)37)27-13-7-4-8-14-27/h3-7,9-13,15-23,42-43H,8,14H2,1-2H3.
What are the key properties of CID 174020028?
CID 174020028 has a molecular weight of 554.50 g/mol, XLogP of 9.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174020028 is sourced from PubChem (CID 174020028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).