26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

C68H66BN3S2 — CID 164770315

About 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 164770315) has the molecular formula C68H66BN3S2 and a molecular weight of 1000.24 g/mol. Its IUPAC name is 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 164770315
• Molecular Formula: C68H66BN3S2
• Molecular Weight: 1000.24 g/mol
• Exact Mass: 999.48
• IUPAC Name: 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3c1sc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12)c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C68H66BN3S2/c1-39-33-41(65(3,4)5)26-31-52(39)70(53-32-27-42(34-40(53)2)66(6,7)8)45-28-30-50-55(38-45)71(54-23-18-20-47-46-29-25-43(67(9,10)11)37-59(46)74-63(47)54)56-35-44(68(12,13)14)36-57-60(56)69(50)51-22-17-21-49-61(51)72(57)62-48-19-15-16-24-58(48)73-64(49)62/h15-38H,1-14H3
• InChIKey: KDKXMUOGGCHSBL-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.24
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 164770315) is 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is Cc1cc(C(C)(C)C)ccc1N(c1ccc2c(c1)N(c1cccc3c1sc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12)c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is KDKXMUOGGCHSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66BN3S2/c1-39-33-41(65(3,4)5)26-31-52(39)70(53-32-27-42(34-40(53)2)66(6,7)8)45-28-30-50-55(38-45)71(54-23-18-20-47-46-29-25-43(67(9,10)11)37-59(46)74-63(47)54)56-35-44(68(12,13)14)36-57-60(56)69(50)51-22-17-21-49-61(51)72(57)62-48-19-15-16-24-58(48)73-64(49)62/h15-38H,1-14H3.

What are the key properties of 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 1000.24 g/mol, XLogP of 18.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 164770315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).