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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

C66H62BN3S — CID 164770048

About 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 164770048) has the molecular formula C66H62BN3S and a molecular weight of 940.12 g/mol. Its IUPAC name is 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 164770048
• Molecular Formula: C66H62BN3S
• Molecular Weight: 940.12 g/mol
• Exact Mass: 939.48
• IUPAC Name: 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cccc(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/C66H62BN3S/c1-39-35-55-59-56(36-39)70-60-49(58-61(70)48-17-13-14-20-50(48)66(58,11)12)19-15-21-52(60)67(59)51-34-32-45(68(43-28-23-40(24-29-43)63(2,3)4)44-30-25-41(26-31-44)64(5,6)7)38-54(51)69(55)53-22-16-18-47-46-33-27-42(65(8,9)10)37-57(46)71-62(47)53/h13-38H,1-12H3
• InChIKey: GGAXCMIRTPHYBA-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.12
LogP ≤ 5	16.59
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 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 164770048) is 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is Cc1cc2c3c(c1)-n1c4c(c5cccc(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 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is GGAXCMIRTPHYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62BN3S/c1-39-35-55-59-56(36-39)70-60-49(58-61(70)48-17-13-14-20-50(48)66(58,11)12)19-15-21-52(60)67(59)51-34-32-45(68(43-28-23-40(24-29-43)63(2,3)4)44-30-25-41(26-31-44)64(5,6)7)38-54(51)69(55)53-22-16-18-47-46-33-27-42(65(8,9)10)37-57(46)71-62(47)53/h13-38H,1-12H3.

What are the key properties of 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 940.12 g/mol, XLogP of 16.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 164770048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).