20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine

C140H107B3N8O3 — CID 165003441

About 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine (PubChem CID 165003441) has the molecular formula C140H107B3N8O3 and a molecular weight of 1981.88 g/mol. Its IUPAC name is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine.

Molecular Properties

• Compound Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
• PubChem CID: 165003441
• Molecular Formula: C140H107B3N8O3
• Molecular Weight: 1981.88 g/mol
• Exact Mass: 1980.87
• IUPAC Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccccc1O2)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4c1c1ccccc1n4-c1ccccc1)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4oc5ccccc5c41)B3c1ccccc1O2
• InChI: InChI=1S/C59H51BN4.C42H31BN2O.C39H25BN2O2/c1-38-34-51-54-52(35-38)64-55-45-28-17-18-29-48(45)63(43-25-15-10-16-26-43)57(55)53-49(61(41-21-11-8-12-22-41)42-23-13-9-14-24-42)33-32-47(56(53)64)60(54)46-31-30-40(59(5,6)7)37-50(46)62(51)44-27-19-20-39(36-44)58(2,3)4;1-26-24-34-39-36(25-26)46-35-21-13-12-20-31(35)43(39)32-22-23-33(44(27-14-6-4-7-15-27)28-16-8-5-9-17-28)37-38-40(45(34)41(32)37)29-18-10-11-19-30(29)42(38,2)3;1-24-22-31-36-34(23-24)43-33-19-11-9-17-28(33)40(36)29-20-21-30(41(25-12-4-2-5-13-25)26-14-6-3-7-15-26)35-38(29)42(31)37-27-16-8-10-18-32(27)44-39(35)37/h8-37H,1-7H3;4-25H,1-3H3;2-23H,1H3
• InChIKey: IPHRBIXYMHFZNB-UHFFFAOYSA-N
• XLogP: 30.61
• TPSA: 64.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.88
LogP ≤ 5	30.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The IUPAC name of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine (CID 165003441) is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine.

What is the SMILES notation for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The canonical SMILES for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine is Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccccc1O2)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4c1c1ccccc1n4-c1ccccc1)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4oc5ccccc5c41)B3c1ccccc1O2.

What is the InChIKey of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The InChIKey is IPHRBIXYMHFZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51BN4.C42H31BN2O.C39H25BN2O2/c1-38-34-51-54-52(35-38)64-55-45-28-17-18-29-48(45)63(43-25-15-10-16-26-43)57(55)53-49(61(41-21-11-8-12-22-41)42-23-13-9-14-24-42)33-32-47(56(53)64)60(54)46-31-30-40(59(5,6)7)37-50(46)62(51)44-27-19-20-39(36-44)58(2,3)4;1-26-24-34-39-36(25-26)46-35-21-13-12-20-31(35)43(39)32-22-23-33(44(27-14-6-4-7-15-27)28-16-8-5-9-17-28)37-38-40(45(34)41(32)37)29-18-10-11-19-30(29)42(38,2)3;1-24-22-31-36-34(23-24)43-33-19-11-9-17-28(33)40(36)29-20-21-30(41(25-12-4-2-5-13-25)26-14-6-3-7-15-26)35-38(29)42(31)37-27-16-8-10-18-32(27)44-39(35)37/h8-37H,1-7H3;4-25H,1-3H3;2-23H,1H3.

What are the key properties of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine has a molecular weight of 1981.88 g/mol, XLogP of 30.61, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-N,N,9-triphenyl-1,9,23-triaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-12-amine;26-methyl-N,N-diphenyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine;9,9,26-trimethyl-N,N-diphenyl-23-oxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine is sourced from PubChem (CID 165003441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).