28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene

C55H61BN2OS — CID 164708513

IUPAC28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1oc1ccc5c(c14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C55H61BN2OS/c1-32-29-41-46-42(30-32)58(37-22-17-34(18-23-37)52(5,6)7)47-48-49(44-43(59-48)26-24-38-45(44)55(13,14)28-27-54(38,11)12)60-50(47)56(46)39-31-35(53(8,9)10)19-25-40(39)57(41)36-20-15-33(16-21-36)51(2,3)4/h15-26,29-31H,27-28H2,1-14H3
InChIKeyNVTCJXAZWOMQQK-UHFFFAOYSA-N
MW808.98 g/mol
LogP14.28
Rot. Bonds2

About 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene

28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene (PubChem CID 164708513) has the molecular formula C55H61BN2OS and a molecular weight of 808.98 g/mol. Its IUPAC name is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene.

Molecular Properties

Compound Name28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene
PubChem CID164708513
Molecular FormulaC55H61BN2OS
Molecular Weight808.98 g/mol
Exact Mass808.46
IUPAC Name28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1oc1ccc5c(c14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C55H61BN2OS/c1-32-29-41-46-42(30-32)58(37-22-17-34(18-23-37)52(5,6)7)47-48-49(44-43(59-48)26-24-38-45(44)55(13,14)28-27-54(38,11)12)60-50(47)56(46)39-31-35(53(8,9)10)19-25-40(39)57(41)36-20-15-33(16-21-36)51(2,3)4/h15-26,29-31H,27-28H2,1-14H3
InChIKeyNVTCJXAZWOMQQK-UHFFFAOYSA-N
XLogP14.28
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene with MolForge

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Related Compounds

[14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-4-yl]-trimethylsilane
CID 167373355
11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene
CID 167385800
25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-phenylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167371186
4-tert-butyl-14-(4-tert-butylphenyl)-8-(3,5-ditert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaene
CID 167373894
18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene
CID 168794655
6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
CID 163419495
25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 164930940
4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
CID 167384876
22-tert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-1-ylphenyl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 174292584
6,12-bis(4-tert-butylphenyl)-1,9,16,16,19,19,29-heptamethyl-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene
CID 164931331
18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene
CID 164708792
25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167372468

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene?
The IUPAC name of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene (CID 164708513) is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene.
What is the SMILES notation for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene?
The canonical SMILES for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1oc1ccc5c(c14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene?
The InChIKey is NVTCJXAZWOMQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61BN2OS/c1-32-29-41-46-42(30-32)58(37-22-17-34(18-23-37)52(5,6)7)47-48-49(44-43(59-48)26-24-38-45(44)55(13,14)28-27-54(38,11)12)60-50(47)56(46)39-31-35(53(8,9)10)19-25-40(39)57(41)36-20-15-33(16-21-36)51(2,3)4/h15-26,29-31H,27-28H2,1-14H3.
What are the key properties of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene?
28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene has a molecular weight of 808.98 g/mol, XLogP of 14.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7,10,10,21-pentamethyl-15-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(14),6(11),12,19,21,23(31),25(30),26,28-undecaene is sourced from PubChem (CID 164708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).