14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene

C63H71BN2O — CID 167384877

About 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene

14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene (PubChem CID 167384877) has the molecular formula C63H71BN2O and a molecular weight of 883.09 g/mol. Its IUPAC name is 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene
• PubChem CID: 167384877
• Molecular Formula: C63H71BN2O
• Molecular Weight: 883.09 g/mol
• Exact Mass: 882.57
• IUPAC Name: 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene
• SMILES: Cc1ccc2oc3c(c2c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1ccc3c(c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H71BN2O/c1-38-21-28-52-44(33-38)55-57(67-52)64-48-26-25-46-53(63(14,15)32-31-61(46,10)11)56(48)65(42-23-24-45-47(37-42)62(12,13)30-29-60(45,8)9)50-35-41(59(5,6)7)36-51(54(50)64)66(55)49-27-22-40(58(2,3)4)34-43(49)39-19-17-16-18-20-39/h16-28,33-37H,29-32H2,1-15H3
• InChIKey: HYUBLPVSUKRNTR-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.09
LogP ≤ 5	15.78
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-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

The IUPAC name of 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene (CID 167384877) is 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene.

What is the SMILES notation for 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

The canonical SMILES for 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene is Cc1ccc2oc3c(c2c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1ccc3c(c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

The InChIKey is HYUBLPVSUKRNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71BN2O/c1-38-21-28-52-44(33-38)55-57(67-52)64-48-26-25-46-53(63(14,15)32-31-61(46,10)11)56(48)65(42-23-24-45-47(37-42)62(12,13)30-29-60(45,8)9)50-35-41(59(5,6)7)36-51(54(50)64)66(55)49-27-22-40(58(2,3)4)34-43(49)39-19-17-16-18-20-39/h16-28,33-37H,29-32H2,1-15H3.

What are the key properties of 14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

14-tert-butyl-11-(4-tert-butyl-2-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene has a molecular weight of 883.09 g/mol, XLogP of 15.78, 3 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-phenylphenyl)-7,20,20,23,23-pentamethyl-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(9),5,7,12,14,16(28),18(27),19(24),25-decaene is sourced from PubChem (CID 167384877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).