4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane

C30H29B3O2 — CID 156664622

IUPAC4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(B3c4ccccc4B(c4ccccc4)c4ccccc43)c2)OC1(C)C
InChIInChI=1S/C30H29B3O2/c1-29(2)30(3,4)35-33(34-29)24-16-12-15-23(21-24)32-27-19-10-8-17-25(27)31(22-13-6-5-7-14-22)26-18-9-11-20-28(26)32/h5-21H,1-4H3
InChIKeyMSIXOEAJDPRKAE-UHFFFAOYSA-N
MW454.00 g/mol
LogP1.33
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 156664622) has the molecular formula C30H29B3O2 and a molecular weight of 454.00 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID156664622
Molecular FormulaC30H29B3O2
Molecular Weight454.00 g/mol
Exact Mass454.24
IUPAC Name4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(B3c4ccccc4B(c4ccccc4)c4ccccc43)c2)OC1(C)C
InChIInChI=1S/C30H29B3O2/c1-29(2)30(3,4)35-33(34-29)24-16-12-15-23(21-24)32-27-19-10-8-17-25(27)31(22-13-6-5-7-14-22)26-18-9-11-20-28(26)32/h5-21H,1-4H3
InChIKeyMSIXOEAJDPRKAE-UHFFFAOYSA-N
XLogP1.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 99773699
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 67462514
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane (CID 156664622) is 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(B3c4ccccc4B(c4ccccc4)c4ccccc43)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is MSIXOEAJDPRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29B3O2/c1-29(2)30(3,4)35-33(34-29)24-16-12-15-23(21-24)32-27-19-10-8-17-25(27)31(22-13-6-5-7-14-22)26-18-9-11-20-28(26)32/h5-21H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 454.00 g/mol, XLogP of 1.33, 3 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-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 156664622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).