20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine

C176H134B3N11O3 — CID 165045580

About 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine (PubChem CID 165045580) has the molecular formula C176H134B3N11O3 and a molecular weight of 2483.52 g/mol. Its IUPAC name is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine.

Molecular Properties

• Compound Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine
• PubChem CID: 165045580
• Molecular Formula: C176H134B3N11O3
• Molecular Weight: 2483.52 g/mol
• Exact Mass: 2482.10
• IUPAC Name: 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccccc1O2)C(C)(C)c1cc(N(c2ccccc2)c2ccccc2)ccc1-4.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4c1c1ccc(N(c5ccccc5)c5ccccc5)cc1n4-c1ccccc1)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4oc5cc(N(c6ccccc6)c6ccccc6)ccc5c41)B3c1ccccc1O2
• InChI: InChI=1S/C71H60BN5.C54H40BN3O.C51H34BN3O2/c1-47-42-63-66-64(43-47)77-67-57-38-37-56(73(50-25-13-8-14-26-50)51-27-15-9-16-28-51)46-61(57)76(54-33-21-12-22-34-54)69(67)65-60(74(52-29-17-10-18-30-52)53-31-19-11-20-32-53)41-40-59(68(65)77)72(66)58-39-36-49(71(5,6)7)45-62(58)75(63)55-35-23-24-48(44-55)70(2,3)4;1-35-32-46-51-48(33-35)59-47-27-17-16-26-43(47)55(51)44-30-31-45(57(38-22-12-6-13-23-38)39-24-14-7-15-25-39)49-50-52(58(46)53(44)49)41-29-28-40(34-42(41)54(50,2)3)56(36-18-8-4-9-19-36)37-20-10-5-11-21-37;1-33-30-43-48-46(31-33)56-44-25-15-14-24-40(44)52(48)41-28-29-42(54(36-20-10-4-11-21-36)37-22-12-5-13-23-37)47-50(41)55(43)49-39-27-26-38(32-45(39)57-51(47)49)53(34-16-6-2-7-17-34)35-18-8-3-9-19-35/h8-46H,1-7H3;4-34H,1-3H3;2-32H,1H3
• InChIKey: OVOHROOZQCQUEZ-UHFFFAOYSA-N
• XLogP: 41.02
• TPSA: 74.00 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2483.52
LogP ≤ 5	41.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine?

The IUPAC name of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine (CID 165045580) is 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine.

What is the SMILES notation for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine?

The canonical SMILES for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine is Cc1cc2c3c(c1)-n1c4c(c5c(N(c6ccccc6)c6ccccc6)ccc(c51)B3c1ccccc1O2)C(C)(C)c1cc(N(c2ccccc2)c2ccccc2)ccc1-4.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4c1c1ccc(N(c5ccccc5)c5ccccc5)cc1n4-c1ccccc1)B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1.Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4oc5cc(N(c6ccccc6)c6ccccc6)ccc5c41)B3c1ccccc1O2.

What is the InChIKey of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine?

The InChIKey is OVOHROOZQCQUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60BN5.C54H40BN3O.C51H34BN3O2/c1-47-42-63-66-64(43-47)77-67-57-38-37-56(73(50-25-13-8-14-26-50)51-27-15-9-16-28-51)46-61(57)76(54-33-21-12-22-34-54)69(67)65-60(74(52-29-17-10-18-30-52)53-31-19-11-20-32-53)41-40-59(68(65)77)72(66)58-39-36-49(71(5,6)7)45-62(58)75(63)55-35-23-24-48(44-55)70(2,3)4;1-35-32-46-51-48(33-35)59-47-27-17-16-26-43(47)55(51)44-30-31-45(57(38-22-12-6-13-23-38)39-24-14-7-15-25-39)49-50-52(58(46)53(44)49)41-29-28-40(34-42(41)54(50,2)3)56(36-18-8-4-9-19-36)37-20-10-5-11-21-37;1-33-30-43-48-46(31-33)56-44-25-15-14-24-40(44)52(48)41-28-29-42(54(36-20-10-4-11-21-36)37-22-12-5-13-23-37)47-50(41)55(43)49-39-27-26-38(32-45(39)57-51(47)49)53(34-16-6-2-7-17-34)35-18-8-3-9-19-35/h8-46H,1-7H3;4-34H,1-3H3;2-32H,1H3.

What are the key properties of 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine?

20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine has a molecular weight of 2483.52 g/mol, XLogP of 41.02, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,12-N,12-N,9-pentakis-phenyl-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(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,12-diamine;26-methyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine;9,9,26-trimethyl-6-N,6-N,12-N,12-N-tetraphenyl-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(8),4,6,11,13,15(29),17,19,21,24,26,28(30)-tridecaene-6,12-diamine is sourced from PubChem (CID 165045580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).