methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane

C50H59BO2 — CID 159738679

IUPACmethane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane
SMILESC.C.CC(C)c1cc2c3cc4c(C(C)C)c5c6cccc7cccc(c5c(C(C)C)c4cc3c3c(C(C)C)ccc(c1B1OC(C)(C)C(C)(C)O1)c23)c76
InChIInChI=1S/C48H51BO2.2CH4/c1-24(2)29-19-20-32-43-35(21-33(25(3)4)46(32)49-50-47(9,10)48(11,12)51-49)34-22-37-38(23-36(34)42(29)43)40(27(7)8)45-31-18-14-16-28-15-13-17-30(41(28)31)44(45)39(37)26(5)6;;/h13-27H,1-12H3;2*1H4
InChIKeyNCDXAZXCQBWDAT-UHFFFAOYSA-N
MW702.83 g/mol
LogP14.70
Rot. Bonds5

About methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane

methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane (PubChem CID 159738679) has the molecular formula C50H59BO2 and a molecular weight of 702.83 g/mol. Its IUPAC name is methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane
PubChem CID159738679
Molecular FormulaC50H59BO2
Molecular Weight702.83 g/mol
Exact Mass702.46
IUPAC Namemethane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane
SMILESC.C.CC(C)c1cc2c3cc4c(C(C)C)c5c6cccc7cccc(c5c(C(C)C)c4cc3c3c(C(C)C)ccc(c1B1OC(C)(C)C(C)(C)O1)c23)c76
InChIInChI=1S/C48H51BO2.2CH4/c1-24(2)29-19-20-32-43-35(21-33(25(3)4)46(32)49-50-47(9,10)48(11,12)51-49)34-22-37-38(23-36(34)42(29)43)40(27(7)8)45-31-18-14-16-28-15-13-17-30(41(28)31)44(45)39(37)26(5)6;;/h13-27H,1-12H3;2*1H4
InChIKeyNCDXAZXCQBWDAT-UHFFFAOYSA-N
XLogP14.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

3,15-di(propan-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 59546753
2,5-ditert-butylperylene;2-[8,11-ditert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;perylene;bis(2,5,8,11-tetratert-butylperylene);4,4,5,5-tetramethyl-2-(5,8,11-tritert-butylperylen-2-yl)-1,3,2-dioxaborolane;2,5,8-tritert-butylperylene
CID 159980923
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89470709
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
1,2-di(propan-2-yl)perylene;isocyanic acid
CID 174845747
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
16-tert-butyl-30,42-di(propan-2-yl)pentadecacyclo[26.18.2.22,5.17,14.132,36.03,24.04,21.06,20.08,13.025,47.029,43.031,41.044,48.018,50.040,49]dopentaconta-1,3,5,7(50),8,10,12,14,16,18,20,22,24,26,28,30,32,34,36(49),37,39,41,43,45,47,51-hexacosaene
CID 153474243
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-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
3-phenyl-19-(2-phenylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 153474237

Frequently Asked Questions

What is the IUPAC name of methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane?
The IUPAC name of methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane (CID 159738679) is methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane?
The canonical SMILES for methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane is C.C.CC(C)c1cc2c3cc4c(C(C)C)c5c6cccc7cccc(c5c(C(C)C)c4cc3c3c(C(C)C)ccc(c1B1OC(C)(C)C(C)(C)O1)c23)c76.
What is the InChIKey of methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane?
The InChIKey is NCDXAZXCQBWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51BO2.2CH4/c1-24(2)29-19-20-32-43-35(21-33(25(3)4)46(32)49-50-47(9,10)48(11,12)51-49)34-22-37-38(23-36(34)42(29)43)40(27(7)8)45-31-18-14-16-28-15-13-17-30(41(28)31)44(45)39(37)26(5)6;;/h13-27H,1-12H3;2*1H4.
What are the key properties of methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane?
methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane has a molecular weight of 702.83 g/mol, XLogP of 14.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4,4,5,5-tetramethyl-2-[3,9,14,19-tetra(propan-2-yl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7,9,11(30),12,14,16,19,21,23,25(29),26-pentadecaenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159738679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).