N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine

C87H96BN3O — CID 174124115

About N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine

N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine (PubChem CID 174124115) has the molecular formula C87H96BN3O and a molecular weight of 1210.56 g/mol. Its IUPAC name is N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine.

Molecular Properties

• Compound Name: N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine
• PubChem CID: 174124115
• Molecular Formula: C87H96BN3O
• Molecular Weight: 1210.56 g/mol
• Exact Mass: 1209.76
• IUPAC Name: N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine
• SMILES: Cc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3B3c4c(cc(N(c5cccc(C(C)(C)C)c5)c5cccc(C(C)(C)C)c5)cc41)-c1c(ccc4c1oc1cc5c(cc14)C(C)(C)CCC5(C)C)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C87H96BN3O/c1-53-43-66-69(86(16,17)41-39-83(66,10)11)51-73(53)90-74-44-55(54-25-21-20-22-26-54)31-35-71(74)88-78-64(47-61(49-75(78)90)89(58-29-23-27-56(45-58)80(2,3)4)59-30-24-28-57(46-59)81(5,6)7)77-72(91(88)60-32-34-65-67(48-60)84(12,13)38-37-82(65,8)9)36-33-62-63-50-68-70(52-76(63)92-79(62)77)87(18,19)42-40-85(68,14)15/h20-36,43-52H,37-42H2,1-19H3
• InChIKey: OCLIZZWQXYLPAA-UHFFFAOYSA-N
• XLogP: 23.38
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.56
LogP ≤ 5	23.38
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(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine?

The IUPAC name of N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine (CID 174124115) is N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine.

What is the SMILES notation for N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine?

The canonical SMILES for N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine is Cc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3B3c4c(cc(N(c5cccc(C(C)(C)C)c5)c5cccc(C(C)(C)C)c5)cc41)-c1c(ccc4c1oc1cc5c(cc14)C(C)(C)CCC5(C)C)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine?

The InChIKey is OCLIZZWQXYLPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H96BN3O/c1-53-43-66-69(86(16,17)41-39-83(66,10)11)51-73(53)90-74-44-55(54-25-21-20-22-26-54)31-35-71(74)88-78-64(47-61(49-75(78)90)89(58-29-23-27-56(45-58)80(2,3)4)59-30-24-28-57(46-59)81(5,6)7)77-72(91(88)60-32-34-65-67(48-60)84(12,13)38-37-82(65,8)9)36-33-62-63-50-68-70(52-76(63)92-79(62)77)87(18,19)42-40-85(68,14)15/h20-36,43-52H,37-42H2,1-19H3.

What are the key properties of N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine?

N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine has a molecular weight of 1210.56 g/mol, XLogP of 23.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-tert-butylphenyl)-8,8,11,11-tetramethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-24-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,27-diaza-20-boraoctacyclo[18.11.1.02,18.03,15.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3(15),5,7(12),13,16,21(26),22,24,28,30-dodecaen-30-amine is sourced from PubChem (CID 174124115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).