N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine

C80H70BN3 — CID 174123338

About N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine

N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine (PubChem CID 174123338) has the molecular formula C80H70BN3 and a molecular weight of 1084.27 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine
• PubChem CID: 174123338
• Molecular Formula: C80H70BN3
• Molecular Weight: 1084.27 g/mol
• Exact Mass: 1083.57
• IUPAC Name: N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine
• SMILES: Cc1cc2c3c(c1)N1c4cc5c(cc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)cc1-2)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C80H70BN3/c1-53-48-66-65-50-64(82(62-42-36-58(37-43-62)77(2,3)4)61-38-32-56(33-39-61)54-22-13-9-14-23-54)44-45-72(65)84(63-40-34-57(35-41-63)55-24-15-10-16-25-55)81-71-31-21-30-67-76(71)83(74(49-53)75(66)81)73-52-69-68(78(5,6)46-47-79(69,7)8)51-70(73)80(67,59-26-17-11-18-27-59)60-28-19-12-20-29-60/h9-45,48-52H,46-47H2,1-8H3
• InChIKey: ULTAACVLQCYFOJ-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.27
LogP ≤ 5	19.85
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-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

The IUPAC name of N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine (CID 174123338) is N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine is Cc1cc2c3c(c1)N1c4cc5c(cc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)cc1-2)C(C)(C)CCC5(C)C.

What is the InChIKey of N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

The InChIKey is ULTAACVLQCYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70BN3/c1-53-48-66-65-50-64(82(62-42-36-58(37-43-62)77(2,3)4)61-38-32-56(33-39-61)54-22-13-9-14-23-54)44-45-72(65)84(63-40-34-57(35-41-63)55-24-15-10-16-25-55)81-71-31-21-30-67-76(71)83(74(49-53)75(66)81)73-52-69-68(78(5,6)46-47-79(69,7)8)51-70(73)80(67,59-26-17-11-18-27-59)60-28-19-12-20-29-60/h9-45,48-52H,46-47H2,1-8H3.

What are the key properties of N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine?

N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine has a molecular weight of 1084.27 g/mol, XLogP of 19.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-5,5,8,8,28-pentamethyl-12,12-diphenyl-N,19-bis(4-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaen-23-amine is sourced from PubChem (CID 174123338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).