N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine

C85H70BN3S — CID 174128146

About N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine

N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine (PubChem CID 174128146) has the molecular formula C85H70BN3S and a molecular weight of 1176.39 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine
• PubChem CID: 174128146
• Molecular Formula: C85H70BN3S
• Molecular Weight: 1176.39 g/mol
• Exact Mass: 1175.54
• IUPAC Name: N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)-c2cc4c(sc5ccccc54)c4c2B(c2cccc5c2N4c2cc4c(cc2C5(c2ccccc2)c2ccccc2)C(C)(C)CCC4(C)C)N3c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C85H70BN3S/c1-82(2,3)59-39-45-63(46-40-59)87(62-41-35-57(36-42-62)55-23-12-8-13-24-55)65-47-48-75-67(51-65)68-52-69-66-31-20-21-34-77(66)90-81(69)80-78(68)86(89(75)64-43-37-58(38-44-64)56-25-14-9-15-26-56)74-33-22-32-70-79(74)88(80)76-54-72-71(83(4,5)49-50-84(72,6)7)53-73(76)85(70,60-27-16-10-17-28-60)61-29-18-11-19-30-61/h8-48,51-54H,49-50H2,1-7H3
• InChIKey: HMTYOKKZRORGIG-UHFFFAOYSA-N
• XLogP: 21.91
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.39
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine?

The IUPAC name of N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine (CID 174128146) is N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)-c2cc4c(sc5ccccc54)c4c2B(c2cccc5c2N4c2cc4c(cc2C5(c2ccccc2)c2ccccc2)C(C)(C)CCC4(C)C)N3c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine?

The InChIKey is HMTYOKKZRORGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H70BN3S/c1-82(2,3)59-39-45-63(46-40-59)87(62-41-35-57(36-42-62)55-23-12-8-13-24-55)65-47-48-75-67(51-65)68-52-69-66-31-20-21-34-77(66)90-81(69)80-78(68)86(89(75)64-43-37-58(38-44-64)56-25-14-9-15-26-56)74-33-22-32-70-79(74)88(80)76-54-72-71(83(4,5)49-50-84(72,6)7)53-73(76)85(70,60-27-16-10-17-28-60)61-29-18-11-19-30-61/h8-48,51-54H,49-50H2,1-7H3.

What are the key properties of N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine?

N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine has a molecular weight of 1176.39 g/mol, XLogP of 21.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-26,26-diphenyl-N,19-bis(4-phenylphenyl)-3-thia-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaen-15-amine is sourced from PubChem (CID 174128146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).