2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C31H39BO2 — CID 163740182

IUPAC2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(C3=CC=C(C4C=CC(CC5=CCCC=C5)=CC4)CC3)CC2)OC1(C)C
InChIInChI=1S/C31H39BO2/c1-30(2)31(3,4)34-32(33-30)29-20-18-28(19-21-29)27-16-14-26(15-17-27)25-12-10-24(11-13-25)22-23-8-6-5-7-9-23/h6,8-12,14,16,18,20,25H,5,7,13,15,17,19,21-22H2,1-4H3
InChIKeyLHBJGSVPEFMEBH-UHFFFAOYSA-N
MW454.46 g/mol
LogP8.08
Rot. Bonds5

About 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163740182) has the molecular formula C31H39BO2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163740182
Molecular FormulaC31H39BO2
Molecular Weight454.46 g/mol
Exact Mass454.30
IUPAC Name2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(C3=CC=C(C4C=CC(CC5=CCCC=C5)=CC4)CC3)CC2)OC1(C)C
InChIInChI=1S/C31H39BO2/c1-30(2)31(3,4)34-32(33-30)29-20-18-28(19-21-29)27-16-14-26(15-17-27)25-12-10-24(11-13-25)22-23-8-6-5-7-9-23/h6,8-12,14,16,18,20,25H,5,7,13,15,17,19,21-22H2,1-4H3
InChIKeyLHBJGSVPEFMEBH-UHFFFAOYSA-N
XLogP8.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163740182) is 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=C(C3=CC=C(C4C=CC(CC5=CCCC=C5)=CC4)CC3)CC2)OC1(C)C.
What is the InChIKey of 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LHBJGSVPEFMEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BO2/c1-30(2)31(3,4)34-32(33-30)29-20-18-28(19-21-29)27-16-14-26(15-17-27)25-12-10-24(11-13-25)22-23-8-6-5-7-9-23/h6,8-12,14,16,18,20,25H,5,7,13,15,17,19,21-22H2,1-4H3.
What are the key properties of 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 454.46 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163740182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).