2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C44H60B2O4 — CID 123531502

IUPAC2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCc1ccc2cc(-c3cc4ccc(CCCCCC)cc4cc3B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)cc2c1
InChIInChI=1S/C44H60B2O4/c1-11-13-15-17-19-31-21-23-33-27-37(39(29-35(33)25-31)45-47-41(3,4)42(5,6)48-45)38-28-34-24-22-32(20-18-16-14-12-2)26-36(34)30-40(38)46-49-43(7,8)44(9,10)50-46/h21-30H,11-20H2,1-10H3
InChIKeyIMVITECHXMARCN-UHFFFAOYSA-N
MW674.58 g/mol
LogP10.50
Rot. Bonds13

About 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123531502) has the molecular formula C44H60B2O4 and a molecular weight of 674.58 g/mol. Its IUPAC name is 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123531502
Molecular FormulaC44H60B2O4
Molecular Weight674.58 g/mol
Exact Mass674.47
IUPAC Name2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCc1ccc2cc(-c3cc4ccc(CCCCCC)cc4cc3B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)cc2c1
InChIInChI=1S/C44H60B2O4/c1-11-13-15-17-19-31-21-23-33-27-37(39(29-35(33)25-31)45-47-41(3,4)42(5,6)48-45)38-28-34-24-22-32(20-18-16-14-12-2)26-36(34)30-40(38)46-49-43(7,8)44(9,10)50-46/h21-30H,11-20H2,1-10H3
InChIKeyIMVITECHXMARCN-UHFFFAOYSA-N
XLogP10.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.58
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-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

4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
2-octylanthracene
CID 23131226
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375
ethane;2-hexylnaphthalene
CID 142191207
7-octylanthracen-2-amine
CID 87887056
6,13-dibromo-2-tetracosylpentacene
CID 162372248
trimethyl-(6-pentylnaphthalen-2-yl)silane
CID 132535559
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140761132
2-butyl-6-propylnaphthalene
CID 58232616
2,7-dipentylpyrene
CID 174968466

Frequently Asked Questions

What is the IUPAC name of 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123531502) is 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCc1ccc2cc(-c3cc4ccc(CCCCCC)cc4cc3B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)cc2c1.
What is the InChIKey of 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IMVITECHXMARCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60B2O4/c1-11-13-15-17-19-31-21-23-33-27-37(39(29-35(33)25-31)45-47-41(3,4)42(5,6)48-45)38-28-34-24-22-32(20-18-16-14-12-2)26-36(34)30-40(38)46-49-43(7,8)44(9,10)50-46/h21-30H,11-20H2,1-10H3.
What are the key properties of 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 674.58 g/mol, XLogP of 10.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123531502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).