7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene

C46H42BNS — CID 174109118

IUPAC7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene
SMILESCC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(c21)B5Sc1ccccc1-4
InChIInChI=1S/C46H42BNS/c1-44(2,3)27-16-19-36-33(22-27)34-23-29(46(7,8)9)24-35-42(34)48(36)43-32-18-15-26-21-28(45(4,5)6)20-25-14-17-31(39(32)38(25)26)40-30-12-10-11-13-37(30)49-47(35)41(40)43/h10-24H,1-9H3
InChIKeySNZFKQPLWXYKOB-UHFFFAOYSA-N
MW651.73 g/mol
LogP11.77
Rot. Bonds

About 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene

7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene (PubChem CID 174109118) has the molecular formula C46H42BNS and a molecular weight of 651.73 g/mol. Its IUPAC name is 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene.

Molecular Properties

Compound Name7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene
PubChem CID174109118
Molecular FormulaC46H42BNS
Molecular Weight651.73 g/mol
Exact Mass651.31
IUPAC Name7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene
SMILESCC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(c21)B5Sc1ccccc1-4
InChIInChI=1S/C46H42BNS/c1-44(2,3)27-16-19-36-33(22-27)34-23-29(46(7,8)9)24-35-42(34)48(36)43-32-18-15-26-21-28(45(4,5)6)20-25-14-17-31(39(32)38(25)26)40-30-12-10-11-13-37(30)49-47(35)41(40)43/h10-24H,1-9H3
InChIKeySNZFKQPLWXYKOB-UHFFFAOYSA-N
XLogP11.77
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 511.77
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'}

Analyze 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene
CID 174109102
7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene
CID 174109121
16-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 176826322
6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
CID 174094107
7,12,18,29,34,40-hexatert-butyl-22,44-dithia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
CID 177115095
27,32-ditert-butyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
CID 176826191
9,14,26,31-tetratert-butyl-20-(3,7-ditert-butylnaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]
CID 177289995
19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene
CID 174109054
24-bromo-6,11-ditert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 164675943
7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene
CID 176740197
36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
CID 174134933
26,33,38-tritert-butyl-23,29-diaza-1-boraundecacyclo[22.16.1.16,10.129,36.02,22.05,21.015,20.028,41.030,35.014,43.040,42]tritetraconta-2(22),3,5(21),6,8,10(43),11,13,15,17,19,24(41),25,27,30(35),31,33,36(42),37,39-icosaene
CID 176826084

Frequently Asked Questions

What is the IUPAC name of 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene?
The IUPAC name of 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene (CID 174109118) is 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene.
What is the SMILES notation for 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene?
The canonical SMILES for 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene is CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(c21)B5Sc1ccccc1-4.
What is the InChIKey of 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene?
The InChIKey is SNZFKQPLWXYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42BNS/c1-44(2,3)27-16-19-36-33(22-27)34-23-29(46(7,8)9)24-35-42(34)48(36)43-32-18-15-26-21-28(45(4,5)6)20-25-14-17-31(39(32)38(25)26)40-30-12-10-11-13-37(30)49-47(35)41(40)43/h10-24H,1-9H3.
What are the key properties of 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene?
7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene has a molecular weight of 651.73 g/mol, XLogP of 11.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene is sourced from PubChem (CID 174109118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).