2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C47H39BO2 — CID 142347613

IUPAC2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1cc1c3c(cccc23)-c2c-1c(-c1ccccc1)c1ccccc1c2-c1ccccc1
InChIInChI=1S/C47H39BO2/c1-45(2)37-26-30(48-49-46(3,4)47(5,6)50-48)24-25-33(37)42-34-22-15-23-35-41(34)36(27-38(42)45)44-40(29-18-11-8-12-19-29)32-21-14-13-20-31(32)39(43(35)44)28-16-9-7-10-17-28/h7-27H,1-6H3
InChIKeyQWVSAQLXAAZAOT-UHFFFAOYSA-N
MW646.64 g/mol
LogP11.58
Rot. Bonds3

About 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142347613) has the molecular formula C47H39BO2 and a molecular weight of 646.64 g/mol. Its IUPAC name is 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142347613
Molecular FormulaC47H39BO2
Molecular Weight646.64 g/mol
Exact Mass646.30
IUPAC Name2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1cc1c3c(cccc23)-c2c-1c(-c1ccccc1)c1ccccc1c2-c1ccccc1
InChIInChI=1S/C47H39BO2/c1-45(2)37-26-30(48-49-46(3,4)47(5,6)50-48)24-25-33(37)42-34-22-15-23-35-41(34)36(27-38(42)45)44-40(29-18-11-8-12-19-29)32-21-14-13-20-31(32)39(43(35)44)28-16-9-7-10-17-28/h7-27H,1-6H3
InChIKeyQWVSAQLXAAZAOT-UHFFFAOYSA-N
XLogP11.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-3-yl-1,3,2-dioxaborolane
CID 140873235
13,13-dimethyl-18,25-diphenyloctacyclo[14.14.1.02,14.03,12.04,9.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17,19,21,23,25,27,29-pentadecaene
CID 142347601
4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene
CID 142290461
3-[9,9-dimethyl-7-(7,8,9,10-tetraphenylfluoranthen-3-yl)fluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988852
3-bromo-7,12-diphenylbenzo[k]fluoranthene;2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157324586
3-(9,9-dimethyl-7-phenylfluoren-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988802
2-[7,12-bis(3,5-dimethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[k]fluoranthen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159566073
4,4,5,5-tetramethyl-2-[17'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-1,3,2-dioxaborolane
CID 153279811
3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 58250850
2-(7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140892174
4,4,5,5-tetramethyl-2-[17'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-1,3,2-dioxaborolane
CID 153279818

Frequently Asked Questions

What is the IUPAC name of 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142347613) is 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1cc1c3c(cccc23)-c2c-1c(-c1ccccc1)c1ccccc1c2-c1ccccc1.
What is the InChIKey of 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QWVSAQLXAAZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39BO2/c1-45(2)37-26-30(48-49-46(3,4)47(5,6)50-48)24-25-33(37)42-34-22-15-23-35-41(34)36(27-38(42)45)44-40(29-18-11-8-12-19-29)32-21-14-13-20-31(32)39(43(35)44)28-16-9-7-10-17-28/h7-27H,1-6H3.
What are the key properties of 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 646.64 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142347613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).