4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane

C27H37BO2 — CID 163706632

IUPAC4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane
SMILESCC1=C2C=CCCC2C(C2=CCC(B3OC(C)(C)C(C)(C)O3)CC2)C2C=CC=CC12
InChIInChI=1S/C27H37BO2/c1-18-21-10-6-8-12-23(21)25(24-13-9-7-11-22(18)24)19-14-16-20(17-15-19)28-29-26(2,3)27(4,5)30-28/h6-8,10-12,14,20-21,23-25H,9,13,15-17H2,1-5H3
InChIKeyKFPZFDLBHOIQHA-UHFFFAOYSA-N
MW404.40 g/mol
LogP6.83
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane (PubChem CID 163706632) has the molecular formula C27H37BO2 and a molecular weight of 404.40 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane
PubChem CID163706632
Molecular FormulaC27H37BO2
Molecular Weight404.40 g/mol
Exact Mass404.29
IUPAC Name4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane
SMILESCC1=C2C=CCCC2C(C2=CCC(B3OC(C)(C)C(C)(C)O3)CC2)C2C=CC=CC12
InChIInChI=1S/C27H37BO2/c1-18-21-10-6-8-12-23(21)25(24-13-9-7-11-22(18)24)19-14-16-20(17-15-19)28-29-26(2,3)27(4,5)30-28/h6-8,10-12,14,20-21,23-25H,9,13,15-17H2,1-5H3
InChIKeyKFPZFDLBHOIQHA-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane (CID 163706632) is 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane is CC1=C2C=CCCC2C(C2=CCC(B3OC(C)(C)C(C)(C)O3)CC2)C2C=CC=CC12.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane?
The InChIKey is KFPZFDLBHOIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BO2/c1-18-21-10-6-8-12-23(21)25(24-13-9-7-11-22(18)24)19-14-16-20(17-15-19)28-29-26(2,3)27(4,5)30-28/h6-8,10-12,14,20-21,23-25H,9,13,15-17H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane has a molecular weight of 404.40 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 163706632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).