20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine

C71H78BN3 — CID 174127132

About 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine

20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine (PubChem CID 174127132) has the molecular formula C71H78BN3 and a molecular weight of 984.24 g/mol. Its IUPAC name is 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine.

Molecular Properties

• Compound Name: 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine
• PubChem CID: 174127132
• Molecular Formula: C71H78BN3
• Molecular Weight: 984.24 g/mol
• Exact Mass: 983.63
• IUPAC Name: 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine
• SMILES: Cc1cc2c(cc1N1B3c4c(cc5ccccc5c4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c54)-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H78BN3/c1-43-36-57-58(71(16,17)35-34-70(57,14)15)42-61(43)75-62-41-51(73(49-27-22-45(23-28-49)66(2,3)4)50-29-24-46(25-30-50)67(5,6)7)31-32-53(62)55-37-44-20-18-19-21-52(44)65-63(55)72(75)59-40-48(69(11,12)13)39-56-54-38-47(68(8,9)10)26-33-60(54)74(65)64(56)59/h18-33,36-42H,34-35H2,1-17H3
• InChIKey: MFPQPDYAFYDCIV-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.24
LogP ≤ 5	18.49
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 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine?

The IUPAC name of 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine (CID 174127132) is 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine.

What is the SMILES notation for 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine?

The canonical SMILES for 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine is Cc1cc2c(cc1N1B3c4c(cc5ccccc5c4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc3c54)-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc31)C(C)(C)CCC2(C)C.

What is the InChIKey of 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine?

The InChIKey is MFPQPDYAFYDCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78BN3/c1-43-36-57-58(71(16,17)35-34-70(57,14)15)42-61(43)75-62-41-51(73(49-27-22-45(23-28-49)66(2,3)4)50-29-24-46(25-30-50)67(5,6)7)31-32-53(62)55-37-44-20-18-19-21-52(44)65-63(55)72(75)59-40-48(69(11,12)13)39-56-54-38-47(68(8,9)10)26-33-60(54)74(65)64(56)59/h18-33,36-42H,34-35H2,1-17H3.

What are the key properties of 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine?

20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine has a molecular weight of 984.24 g/mol, XLogP of 18.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31),23(28),24,26-tetradecaen-13-amine is sourced from PubChem (CID 174127132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).