26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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

C67H64BN3S — CID 164769904

About 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 164769904) has the molecular formula C67H64BN3S and a molecular weight of 954.15 g/mol. Its IUPAC name is 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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: 164769904
• Molecular Formula: C67H64BN3S
• Molecular Weight: 954.15 g/mol
• Exact Mass: 953.49
• IUPAC Name: 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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(c1cccc3c1sc1ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4c(n-3c12)-c1ccccc1C4(C)C)c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C67H64BN3S/c1-39-34-41(64(3,4)5)28-32-52(39)69(53-33-29-42(35-40(53)2)65(6,7)8)44-30-31-50-55(38-44)70(54-26-19-22-46-45-20-15-17-27-58(45)72-63(46)54)56-36-43(66(9,10)11)37-57-60(56)68(50)51-25-18-23-48-59-62(71(57)61(48)51)47-21-14-16-24-49(47)67(59,12)13/h14-38H,1-13H3
• InChIKey: XMADYLFMZIKYPB-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.15
LogP ≤ 5	16.90
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 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 164769904) is 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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(c1cccc3c1sc1ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4c(n-3c12)-c1ccccc1C4(C)C)c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 XMADYLFMZIKYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H64BN3S/c1-39-34-41(64(3,4)5)28-32-52(39)69(53-33-29-42(35-40(53)2)65(6,7)8)44-30-31-50-55(38-44)70(54-26-19-22-46-45-20-15-17-27-58(45)72-63(46)54)56-36-43(66(9,10)11)37-57-60(56)68(50)51-25-18-23-48-59-62(71(57)61(48)51)47-21-14-16-24-49(47)67(59,12)13/h14-38H,1-13H3.

What are the key properties of 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 954.15 g/mol, XLogP of 16.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 164769904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).