24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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

C64H79BN2O — CID 167384209

About 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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

24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 167384209) has the molecular formula C64H79BN2O and a molecular weight of 903.16 g/mol. Its IUPAC name is 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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: 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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: 167384209
• Molecular Formula: C64H79BN2O
• Molecular Weight: 903.16 g/mol
• Exact Mass: 902.63
• IUPAC Name: 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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: Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)ccc2B2c3oc4cc5c(cc4c3N(c3cc4c(cc3C)C(C)(C)CCC4(C)C)c3cc(C4CCCCC4)cc1c32)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C64H79BN2O/c1-38-30-42(59(3,4)5)23-25-50(38)66-52-34-43(60(6,7)8)22-24-49(52)65-56-53(66)32-41(40-20-18-17-19-21-40)33-54(56)67(51-36-47-45(31-39(51)2)61(9,10)26-28-63(47,13)14)57-44-35-46-48(37-55(44)68-58(57)65)64(15,16)29-27-62(46,11)12/h22-25,30-37,40H,17-21,26-29H2,1-16H3
• InChIKey: BOUOZEYEDVIDCC-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.16
LogP ≤ 5	16.47
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 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 167384209) is 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)ccc2B2c3oc4cc5c(cc4c3N(c3cc4c(cc3C)C(C)(C)CCC4(C)C)c3cc(C4CCCCC4)cc1c32)C(C)(C)CCC5(C)C.

What is the InChIKey of 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 BOUOZEYEDVIDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H79BN2O/c1-38-30-42(59(3,4)5)23-25-50(38)66-52-34-43(60(6,7)8)22-24-49(52)65-56-53(66)32-41(40-20-18-17-19-21-40)33-54(56)67(51-36-47-45(31-39(51)2)61(9,10)26-28-63(47,13)14)57-44-35-46-48(37-55(44)68-58(57)65)64(15,16)29-27-62(46,11)12/h22-25,30-37,40H,17-21,26-29H2,1-16H3.

What are the key properties of 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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?

24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 903.16 g/mol, XLogP of 16.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-18-cyclohexyl-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-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 167384209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).