13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine

C136H142B2N6 — CID 165080567

About 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine

13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 165080567) has the molecular formula C136H142B2N6 and a molecular weight of 1882.30 g/mol. Its IUPAC name is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 165080567
• Molecular Formula: C136H142B2N6
• Molecular Weight: 1882.30 g/mol
• Exact Mass: 1881.15
• IUPAC Name: 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1-4.Cc1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c2cc(C)cc4-n2c4c(c5cc(C(C)(C)C)cc3c52)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C69H76BN3.C67H66BN3/c1-41-34-58-61-59(35-41)73-62-50(60-63(73)49-20-18-19-21-51(49)69(60,16)17)37-45(66(9,10)11)38-55(62)70(61)54-31-30-48(39-57(54)72(58)56-40-53-52(36-42(56)2)67(12,13)32-33-68(53,14)15)71(46-26-22-43(23-27-46)64(3,4)5)47-28-24-44(25-29-47)65(6,7)8;1-41-23-34-56(51(35-41)43-19-15-14-16-20-43)70-57-40-49(69(47-28-24-44(25-29-47)64(3,4)5)48-30-26-45(27-31-48)65(6,7)8)32-33-54(57)68-55-39-46(66(9,10)11)38-52-60-63(50-21-17-18-22-53(50)67(60,12)13)71(62(52)55)59-37-42(2)36-58(70)61(59)68/h18-31,34-40H,32-33H2,1-17H3;14-40H,1-13H3
• InChIKey: VARJHFWKODXBFP-UHFFFAOYSA-N
• XLogP: 33.07
• TPSA: 22.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1882.30
LogP ≤ 5	33.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 165080567) is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine is Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1-4.Cc1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c2cc(C)cc4-n2c4c(c5cc(C(C)(C)C)cc3c52)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is VARJHFWKODXBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H76BN3.C67H66BN3/c1-41-34-58-61-59(35-41)73-62-50(60-63(73)49-20-18-19-21-51(49)69(60,16)17)37-45(66(9,10)11)38-55(62)70(61)54-31-30-48(39-57(54)72(58)56-40-53-52(36-42(56)2)67(12,13)32-33-68(53,14)15)71(46-26-22-43(23-27-46)64(3,4)5)47-28-24-44(25-29-47)65(6,7)8;1-41-23-34-56(51(35-41)43-19-15-14-16-20-43)70-57-40-49(69(47-28-24-44(25-29-47)64(3,4)5)48-30-26-45(27-31-48)65(6,7)8)32-33-54(57)68-55-39-46(66(9,10)11)38-52-60-63(50-21-17-18-22-53(50)67(60,12)13)71(62(52)55)59-37-42(2)36-58(70)61(59)68/h18-31,34-40H,32-33H2,1-17H3;14-40H,1-13H3.

What are the key properties of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine?

13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 1882.30 g/mol, XLogP of 33.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(4-methyl-2-phenylphenyl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine;13-tert-butyl-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 165080567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).