8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine

C80H59BN4S2 — CID 163765021

About 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine

8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine (PubChem CID 163765021) has the molecular formula C80H59BN4S2 and a molecular weight of 1151.33 g/mol. Its IUPAC name is 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine.

Molecular Properties

• Compound Name: 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine
• PubChem CID: 163765021
• Molecular Formula: C80H59BN4S2
• Molecular Weight: 1151.33 g/mol
• Exact Mass: 1150.43
• IUPAC Name: 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine
• SMILES: Cc1cc(C)c(N2c3cc4c(cc3B3c5cc6sc7cc(N(c8ccccc8)c8ccccc8)c8ccccc8c7c6cc5N(c5c(C)cc(C)cc5C)c5cccc2c53)sc2cc(N(c3ccccc3)c3ccccc3)c3ccccc3c24)c(C)c1
• InChI: InChI=1S/C80H59BN4S2/c1-48-38-50(3)79(51(4)39-48)84-66-36-23-37-67-78(66)81(64-44-72-62(42-70(64)84)76-60-34-21-19-32-58(60)68(46-74(76)86-72)82(54-24-11-7-12-25-54)55-26-13-8-14-27-55)65-45-73-63(43-71(65)85(67)80-52(5)40-49(2)41-53(80)6)77-61-35-22-20-33-59(61)69(47-75(77)87-73)83(56-28-15-9-16-29-56)57-30-17-10-18-31-57/h7-47H,1-6H3
• InChIKey: MBMSMNDLWOBKIF-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.33
LogP ≤ 5	21.60
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 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine?

The IUPAC name of 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine (CID 163765021) is 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine.

What is the SMILES notation for 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine?

The canonical SMILES for 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine is Cc1cc(C)c(N2c3cc4c(cc3B3c5cc6sc7cc(N(c8ccccc8)c8ccccc8)c8ccccc8c7c6cc5N(c5c(C)cc(C)cc5C)c5cccc2c53)sc2cc(N(c3ccccc3)c3ccccc3)c3ccccc3c24)c(C)c1.

What is the InChIKey of 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine?

The InChIKey is MBMSMNDLWOBKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H59BN4S2/c1-48-38-50(3)79(51(4)39-48)84-66-36-23-37-67-78(66)81(64-44-72-62(42-70(64)84)76-60-34-21-19-32-58(60)68(46-74(76)86-72)82(54-24-11-7-12-25-54)55-26-13-8-14-27-55)65-45-73-63(43-71(65)85(67)80-52(5)40-49(2)41-53(80)6)77-61-35-22-20-33-59(61)69(47-75(77)87-73)83(56-28-15-9-16-29-56)57-30-17-10-18-31-57/h7-47H,1-6H3.

What are the key properties of 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine?

8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine has a molecular weight of 1151.33 g/mol, XLogP of 21.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,36-N,36-N-tetraphenyl-19,25-bis(2,4,6-trimethylphenyl)-5,39-dithia-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.06,15.09,14.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),6(15),7,9,11,13,17,20(43),21,23,26,28(40),29(38),30,32,34,36,41-nonadecaene-8,36-diamine is sourced from PubChem (CID 163765021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).