7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene

C68H81BN2O — CID 167383845

About 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene

7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 167383845) has the molecular formula C68H81BN2O and a molecular weight of 953.22 g/mol. Its IUPAC name is 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167383845
• Molecular Formula: C68H81BN2O
• Molecular Weight: 953.22 g/mol
• Exact Mass: 952.64
• IUPAC Name: 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C68H81BN2O/c1-40-32-55-58-56(33-40)71(59-41(2)34-45(64(9,10)11)37-47(59)42-20-26-49-50(35-42)66(14,15)29-28-65(49,12)13)60-48-36-44(63(6,7)8)23-27-57(48)72-61(60)69(58)53-38-51-52(68(18,19)31-30-67(51,16)17)39-54(53)70(55)46-24-21-43(22-25-46)62(3,4)5/h20-27,32-39H,28-31H2,1-19H3
• InChIKey: LACKIFLOHNHCPQ-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.22
LogP ≤ 5	17.39
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-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene (CID 167383845) is 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is LACKIFLOHNHCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81BN2O/c1-40-32-55-58-56(33-40)71(59-41(2)34-45(64(9,10)11)37-47(59)42-20-26-49-50(35-42)66(14,15)29-28-65(49,12)13)60-48-36-44(63(6,7)8)23-27-57(48)72-61(60)69(58)53-38-51-52(68(18,19)31-30-67(51,16)17)39-54(53)70(55)46-24-21-43(22-25-46)62(3,4)5/h20-27,32-39H,28-31H2,1-19H3.

What are the key properties of 7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

7-tert-butyl-11-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 953.22 g/mol, XLogP of 17.39, 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-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167383845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).