2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H29BO2 — CID 123567481

IUPAC2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC3=C(CC2)C2=C(C=CC4C=CC=CC24)CC3)OC1(C)C
InChIInChI=1S/C24H29BO2/c1-23(2)24(3,4)27-25(26-23)19-13-14-21-18(15-19)12-11-17-10-9-16-7-5-6-8-20(16)22(17)21/h5-10,15-16,20H,11-14H2,1-4H3
InChIKeyTXEXUVXSKSVXHZ-UHFFFAOYSA-N
MW360.31 g/mol
LogP5.65
Rot. Bonds1

About 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123567481) has the molecular formula C24H29BO2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123567481
Molecular FormulaC24H29BO2
Molecular Weight360.31 g/mol
Exact Mass360.23
IUPAC Name2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC3=C(CC2)C2=C(C=CC4C=CC=CC24)CC3)OC1(C)C
InChIInChI=1S/C24H29BO2/c1-23(2)24(3,4)27-25(26-23)19-13-14-21-18(15-19)12-11-17-10-9-16-7-5-6-8-20(16)22(17)21/h5-10,15-16,20H,11-14H2,1-4H3
InChIKeyTXEXUVXSKSVXHZ-UHFFFAOYSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 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

2-(5,5-difluoro-1-methyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123658778
2-(8,8-difluoro-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164008442
2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138968672
2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138969780
2-[(2E,4E)-5-cyclohexylpenta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139124851
2-(2,7-Ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162419251
4,4,5,5-Tetramethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]-1,3,2-dioxaborolane
CID 176434560
4,4,5,5-tetramethyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3,2-dioxaborolane
CID 102442726
2-(4-Cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68405033
2-[4-(4a,8a-Dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88544661
4,4,5,5-Tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane
CID 88948255
2-(8-Cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88948260

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123567481) is 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC3=C(CC2)C2=C(C=CC4C=CC=CC24)CC3)OC1(C)C.
What is the InChIKey of 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TXEXUVXSKSVXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO2/c1-23(2)24(3,4)27-25(26-23)19-13-14-21-18(15-19)12-11-17-10-9-16-7-5-6-8-20(16)22(17)21/h5-10,15-16,20H,11-14H2,1-4H3.
What are the key properties of 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 360.31 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,5,6,8a,12a-hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123567481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).