7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

C64H73BN2O — CID 167372397

About 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 167372397) has the molecular formula C64H73BN2O and a molecular weight of 897.11 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 167372397
• Molecular Formula: C64H73BN2O
• Molecular Weight: 897.11 g/mol
• Exact Mass: 896.58
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C64H73BN2O/c1-38-31-53-56-54(32-38)67(51-36-48-46(61(9,10)27-29-63(48,13)14)34-44(51)43-20-18-17-19-39(43)2)52-37-49-47(62(11,12)28-30-64(49,15)16)35-50(52)65(56)58-57(45-33-41(60(6,7)8)23-26-55(45)68-58)66(53)42-24-21-40(22-25-42)59(3,4)5/h17-26,31-37H,27-30H2,1-16H3
• InChIKey: CCAHPZRZDWDWSG-UHFFFAOYSA-N
• XLogP: 16.09
• 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	897.11
LogP ≤ 5	16.09
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 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (CID 167372397) is 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is CCAHPZRZDWDWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73BN2O/c1-38-31-53-56-54(32-38)67(51-36-48-46(61(9,10)27-29-63(48,13)14)34-44(51)43-20-18-17-19-39(43)2)52-37-49-47(62(11,12)28-30-64(49,15)16)35-50(52)65(56)58-57(45-33-41(60(6,7)8)23-26-55(45)68-58)66(53)42-24-21-40(22-25-42)59(3,4)5/h17-26,31-37H,27-30H2,1-16H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 897.11 g/mol, XLogP of 16.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 167372397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).