4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane

C26H27BO2 — CID 88948255

IUPAC4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=c3cccc4c3c(c3c5c(cccc54)=CCC3)CC2)OC1(C)C
InChIInChI=1S/C26H27BO2/c1-25(2)26(3,4)29-27(28-25)22-15-14-20-18-11-6-9-16-8-5-10-17(23(16)18)19-12-7-13-21(22)24(19)20/h5,7-10,12-13H,6,11,14-15H2,1-4H3
InChIKeyNVRASEQJVCBQLR-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.45
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane (PubChem CID 88948255) has the molecular formula C26H27BO2 and a molecular weight of 382.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane
PubChem CID88948255
Molecular FormulaC26H27BO2
Molecular Weight382.31 g/mol
Exact Mass382.21
IUPAC Name4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=c3cccc4c3c(c3c5c(cccc54)=CCC3)CC2)OC1(C)C
InChIInChI=1S/C26H27BO2/c1-25(2)26(3,4)29-27(28-25)22-15-14-20-18-11-6-9-16-8-5-10-17(23(16)18)19-12-7-13-21(22)24(19)20/h5,7-10,12-13H,6,11,14-15H2,1-4H3
InChIKeyNVRASEQJVCBQLR-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(2-(cyclohex-1-en-1-yl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11310851
2-[(Z)-2-(cyclohexen-1-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 124637848
(E)-2-(2-(Cyclohex-1-en-1-yl)prop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138979434
2-[(2E,4E)-5-(cyclohexen-1-yl)penta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154719959
lithium 2-butyl-2-[(E)-2-(cyclohexen-1-yl)ethenyl]-4,4,5,5-tetramethyl-1,3-dioxa-2-boranuidacyclopentane
CID 176434422
2-(2,3-Dihydroanthracen-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58174861
2-[2-(Cyclohexen-1-yl)vinyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71433637
2-[4-(4a,8a-Dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88544661
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
2-(3a,11,12,12c-Tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88948533
2-(3,4,8,8a,8b,12a-Hexahydrotriphenylen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123233724
2-(1,2,5,6,8a,12a-Hexahydrobenzo[g]phenanthren-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123567481

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane (CID 88948255) is 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane is CC1(C)OB(C2=c3cccc4c3c(c3c5c(cccc54)=CCC3)CC2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane?
The InChIKey is NVRASEQJVCBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BO2/c1-25(2)26(3,4)29-27(28-25)22-15-14-20-18-11-6-9-16-8-5-10-17(23(16)18)19-12-7-13-21(22)24(19)20/h5,7-10,12-13H,6,11,14-15H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane has a molecular weight of 382.31 g/mol, XLogP of 4.45, 1 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-(1,2,11,12-tetrahydroperylen-3-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 88948255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).