N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine

C94H104BN3 — CID 174123917

About N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine (PubChem CID 174123917) has the molecular formula C94H104BN3 and a molecular weight of 1286.70 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine
• PubChem CID: 174123917
• Molecular Formula: C94H104BN3
• Molecular Weight: 1286.70 g/mol
• Exact Mass: 1285.83
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2C(C)(C)c2cc6c(cc2-5)C(C)(C)CCC6(C)C)B4N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2-3)c(C)c1
• InChI: InChI=1S/C94H104BN3/c1-57-48-58(2)83(59(3)49-57)61-50-73-72-53-67(96(65-33-28-62(29-34-65)87(4,5)6)66-35-30-63(31-36-66)88(7,8)9)38-43-81(72)98(68-37-40-74-76(54-68)91(15,16)45-44-90(74,13)14)95-79-41-39-69-71-55-77-78(93(19,20)47-46-92(77,17)18)56-75(71)94(21,22)84(69)86(79)97(82(51-61)85(73)95)80-42-32-64(89(10,11)12)52-70(80)60-26-24-23-25-27-60/h23-43,48-56H,44-47H2,1-22H3
• InChIKey: UTMFINLBGNEWIE-UHFFFAOYSA-N
• XLogP: 25.02
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1286.70
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine (CID 174123917) is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(ccc5c2C(C)(C)c2cc6c(cc2-5)C(C)(C)CCC6(C)C)B4N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2-3)c(C)c1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine?

The InChIKey is UTMFINLBGNEWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H104BN3/c1-57-48-58(2)83(59(3)49-57)61-50-73-72-53-67(96(65-33-28-62(29-34-65)87(4,5)6)66-35-30-63(31-36-66)88(7,8)9)38-43-81(72)98(68-37-40-74-76(54-68)91(15,16)45-44-90(74,13)14)95-79-41-39-69-71-55-77-78(93(19,20)47-46-92(77,17)18)56-75(71)94(21,22)84(69)86(79)97(82(51-61)85(73)95)80-42-32-64(89(10,11)12)52-70(80)60-26-24-23-25-27-60/h23-43,48-56H,44-47H2,1-22H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine?

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine has a molecular weight of 1286.70 g/mol, XLogP of 25.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,16,16-hexamethyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-(2,4,6-trimethylphenyl)-19,31-diaza-1-boraoctacyclo[18.11.1.02,18.05,17.06,15.08,13.024,32.025,30]dotriaconta-2(18),3,5(17),6,8(13),14,20,22,24(32),25(30),26,28-dodecaen-27-amine is sourced from PubChem (CID 174123917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).