13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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

C70H70BN3S — CID 164770610

About 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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 164770610) has the molecular formula C70H70BN3S and a molecular weight of 996.23 g/mol. Its IUPAC name is 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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: 164770610
• Molecular Formula: C70H70BN3S
• Molecular Weight: 996.23 g/mol
• Exact Mass: 995.54
• IUPAC Name: 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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)cc1N2c1cccc2c1sc1cc(C(C)(C)C)ccc12)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C70H70BN3S/c1-41-35-58-62-59(36-41)74-63-52(61-64(74)51-19-16-17-21-53(51)70(61,14)15)37-45(69(11,12)13)38-55(63)71(62)54-34-32-48(72(46-28-23-42(24-29-46)66(2,3)4)47-30-25-43(26-31-47)67(5,6)7)40-57(54)73(58)56-22-18-20-50-49-33-27-44(68(8,9)10)39-60(49)75-65(50)56/h16-40H,1-15H3
• InChIKey: GLCDLTIASSXNBW-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.23
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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 164770610) is 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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)cc1N2c1cccc2c1sc1cc(C(C)(C)C)ccc12)C(C)(C)c1ccccc1-4.

What is the InChIKey of 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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 GLCDLTIASSXNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H70BN3S/c1-41-35-58-62-59(36-41)74-63-52(61-64(74)51-19-16-17-21-53(51)70(61,14)15)37-45(69(11,12)13)38-55(63)71(62)54-34-32-48(72(46-28-23-42(24-29-46)66(2,3)4)47-30-25-43(26-31-47)67(5,6)7)40-57(54)73(58)56-22-18-20-50-49-33-27-44(68(8,9)10)39-60(49)75-65(50)56/h16-40H,1-15H3.

What are the key properties of 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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 996.23 g/mol, XLogP of 17.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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 164770610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).