N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine

C91H96BN3S — CID 174128336

About N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine (PubChem CID 174128336) has the molecular formula C91H96BN3S and a molecular weight of 1274.67 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine
• PubChem CID: 174128336
• Molecular Formula: C91H96BN3S
• Molecular Weight: 1274.67 g/mol
• Exact Mass: 1273.74
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5c2C(C)(C)c2ccccc2-5)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2sc2cc6c(cc25)C(C)(C)CCC6(C)C)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C91H96BN3S/c1-84(2,3)56-29-34-59(35-30-56)93(60-36-31-57(32-37-60)85(4,5)6)61-39-44-76-68(50-61)79-80-67(63-27-23-24-28-69(63)91(80,18)19)53-77-81(79)92(95(76)62-38-41-70-71(51-62)88(12,13)46-45-87(70,10)11)74-42-40-64-66-52-72-73(90(16,17)48-47-89(72,14)15)54-78(66)96-83(64)82(74)94(77)75-43-33-58(86(7,8)9)49-65(75)55-25-21-20-22-26-55/h20-44,49-54H,45-48H2,1-19H3
• InChIKey: ZXNJTRUNEMPXAA-UHFFFAOYSA-N
• XLogP: 24.80
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.67
LogP ≤ 5	24.80
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,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine (CID 174128336) is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5c2C(C)(C)c2ccccc2-5)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2sc2cc6c(cc25)C(C)(C)CCC6(C)C)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine?

The InChIKey is ZXNJTRUNEMPXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H96BN3S/c1-84(2,3)56-29-34-59(35-30-56)93(60-36-31-57(32-37-60)85(4,5)6)61-39-44-76-68(50-61)79-80-67(63-27-23-24-28-69(63)91(80,18)19)53-77-81(79)92(95(76)62-38-41-70-71(51-62)88(12,13)46-45-87(70,10)11)74-42-40-64-66-52-72-73(90(16,17)48-47-89(72,14)15)54-78(66)96-83(64)82(74)94(77)75-43-33-58(86(7,8)9)49-65(75)55-25-21-20-22-26-55/h20-44,49-54H,45-48H2,1-19H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine?

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine has a molecular weight of 1274.67 g/mol, XLogP of 24.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,29,29-hexamethyl-38-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-19,38-diaza-1-boradecacyclo[18.18.1.02,18.05,17.06,15.08,13.022,30.023,28.031,39.032,37]nonatriaconta-2(18),3,5(17),6,8(13),14,20(39),21,23,25,27,30,32(37),33,35-pentadecaen-34-amine is sourced from PubChem (CID 174128336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).