2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C40H39BO2 — CID 58501190

IUPAC2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cccc(C)c1-c1cc2c3cc(B4OC(C)(C)C(C)(C)O4)ccc3c(-c3c(C)cccc3C)cc2c2ccccc12
InChIInChI=1S/C40H39BO2/c1-24-13-11-14-25(2)37(24)35-23-34-32-21-28(41-42-39(5,6)40(7,8)43-41)19-20-31(32)36(38-26(3)15-12-16-27(38)4)22-33(34)29-17-9-10-18-30(29)35/h9-23H,1-8H3
InChIKeyADQKYLLDOLNQPO-UHFFFAOYSA-N
MW562.56 g/mol
LogP10.01
Rot. Bonds3

About 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 58501190) has the molecular formula C40H39BO2 and a molecular weight of 562.56 g/mol. Its IUPAC name is 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID58501190
Molecular FormulaC40H39BO2
Molecular Weight562.56 g/mol
Exact Mass562.30
IUPAC Name2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cccc(C)c1-c1cc2c3cc(B4OC(C)(C)C(C)(C)O4)ccc3c(-c3c(C)cccc3C)cc2c2ccccc12
InChIInChI=1S/C40H39BO2/c1-24-13-11-14-25(2)37(24)35-23-34-32-21-28(41-42-39(5,6)40(7,8)43-41)19-20-31(32)36(38-26(3)15-12-16-27(38)4)22-33(34)29-17-9-10-18-30(29)35/h9-23H,1-8H3
InChIKeyADQKYLLDOLNQPO-UHFFFAOYSA-N
XLogP10.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 510.01
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

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
4,4,5,5-tetramethyl-2-[8-methyl-7-(2-methylnaphthalen-1-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 164741745
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
[10-phosphanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-9-yl]phosphane
CID 89344875
4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 140705394
2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 157477804
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
4,4,5,5-tetramethyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl-1,3,2-dioxaborolane
CID 140873240
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 123608284
2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153472163

Frequently Asked Questions

What is the IUPAC name of 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 58501190) is 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cccc(C)c1-c1cc2c3cc(B4OC(C)(C)C(C)(C)O4)ccc3c(-c3c(C)cccc3C)cc2c2ccccc12.
What is the InChIKey of 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ADQKYLLDOLNQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BO2/c1-24-13-11-14-25(2)37(24)35-23-34-32-21-28(41-42-39(5,6)40(7,8)43-41)19-20-31(32)36(38-26(3)15-12-16-27(38)4)22-33(34)29-17-9-10-18-30(29)35/h9-23H,1-8H3.
What are the key properties of 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 562.56 g/mol, XLogP of 10.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58501190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).