25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

C70H77BN2OS — CID 174099098

About 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (PubChem CID 174099098) has the molecular formula C70H77BN2OS and a molecular weight of 1005.28 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 174099098
• Molecular Formula: C70H77BN2OS
• Molecular Weight: 1005.28 g/mol
• Exact Mass: 1004.58
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(-c5cccc7c5S(C)(C)c5ccccc5-7)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C70H77BN2OS/c1-65(2,3)43-24-27-45(28-25-43)72-56-31-26-44(66(4,5)6)38-55(56)71-61-57(72)36-42(47-21-19-22-49-48-20-17-18-23-60(48)75(15,16)63(47)49)37-58(61)73(46-29-30-51-52(39-46)68(9,10)33-32-67(51,7)8)62-50-40-53-54(41-59(50)74-64(62)71)70(13,14)35-34-69(53,11)12/h17-31,36-41H,32-35H2,1-16H3
• InChIKey: UCGUFJLCIWTRLS-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.28
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (CID 174099098) is 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(-c5cccc7c5S(C)(C)c5ccccc5-7)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The InChIKey is UCGUFJLCIWTRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H77BN2OS/c1-65(2,3)43-24-27-45(28-25-43)72-56-31-26-44(66(4,5)6)38-55(56)71-61-57(72)36-42(47-21-19-22-49-48-20-17-18-23-60(48)75(15,16)63(47)49)37-58(61)73(46-29-30-51-52(39-46)68(9,10)33-32-67(51,7)8)62-50-40-53-54(41-59(50)74-64(62)71)70(13,14)35-34-69(53,11)12/h17-31,36-41H,32-35H2,1-16H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene has a molecular weight of 1005.28 g/mol, XLogP of 17.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 174099098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).