14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene

C57H67BN2O — CID 167384286

About 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene

14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene (PubChem CID 167384286) has the molecular formula C57H67BN2O and a molecular weight of 806.99 g/mol. Its IUPAC name is 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene
• PubChem CID: 167384286
• Molecular Formula: C57H67BN2O
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.53
• IUPAC Name: 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)cc3c2B(c2ccc4c(c2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2oc3ccccc3c21
• InChI: InChI=1S/C57H67BN2O/c1-34-30-35(52(2,3)4)20-25-43(34)60-45-32-36(53(5,6)7)31-44-48(45)58(51-49(60)38-18-16-17-19-46(38)61-51)42-24-23-40-47(57(14,15)29-28-55(40,10)11)50(42)59(44)37-21-22-39-41(33-37)56(12,13)27-26-54(39,8)9/h16-25,30-33H,26-29H2,1-15H3
• InChIKey: DGDSVQMKNMNLGR-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	14.12
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 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

The IUPAC name of 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene (CID 167384286) is 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene.

What is the SMILES notation for 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

The canonical SMILES for 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene is Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)cc3c2B(c2ccc4c(c2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2oc3ccccc3c21.

What is the InChIKey of 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

The InChIKey is DGDSVQMKNMNLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67BN2O/c1-34-30-35(52(2,3)4)20-25-43(34)60-45-32-36(53(5,6)7)31-44-48(45)58(51-49(60)38-18-16-17-19-46(38)61-51)42-24-23-40-47(57(14,15)29-28-55(40,10)11)50(42)59(44)37-21-22-39-41(33-37)56(12,13)27-26-54(39,8)9/h16-25,30-33H,26-29H2,1-15H3.

What are the key properties of 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene has a molecular weight of 806.99 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene is sourced from PubChem (CID 167384286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).