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

C70H78BN3O — CID 167371489

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

7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine (PubChem CID 167371489) has the molecular formula C70H78BN3O and a molecular weight of 988.23 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• PubChem CID: 167371489
• Molecular Formula: C70H78BN3O
• Molecular Weight: 988.23 g/mol
• Exact Mass: 987.62
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• SMILES: Cc1ccc(N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5ccc(C(C)(C)C)cc25)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2ccccc2C)cc1
• InChI: InChI=1S/C70H78BN3O/c1-43-21-26-47(27-22-43)72(57-20-18-17-19-44(57)2)50-39-59-62-60(40-50)74(48-28-23-45(24-29-48)65(3,4)5)63-51-37-46(66(6,7)8)25-32-61(51)75-64(63)71(62)56-41-54-55(70(15,16)36-35-69(54,13)14)42-58(56)73(59)49-30-31-52-53(38-49)68(11,12)34-33-67(52,9)10/h17-32,37-42H,33-36H2,1-16H3
• InChIKey: NZCRWUBSGANCLY-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.23
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine (CID 167371489) is 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

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

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine is Cc1ccc(N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5ccc(C(C)(C)C)cc25)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2ccccc2C)cc1.

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

The InChIKey is NZCRWUBSGANCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78BN3O/c1-43-21-26-47(27-22-43)72(57-20-18-17-19-44(57)2)50-39-59-62-60(40-50)74(48-28-23-45(24-29-48)65(3,4)5)63-51-37-46(66(6,7)8)25-32-61(51)75-64(63)71(62)56-41-54-55(70(15,16)36-35-69(54,13)14)42-58(56)73(59)49-30-31-52-53(38-49)68(11,12)34-33-67(52,9)10/h17-32,37-42H,33-36H2,1-16H3.

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

7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine has a molecular weight of 988.23 g/mol, XLogP of 17.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-N-(2-methylphenyl)-N-(4-methylphenyl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaen-14-amine is sourced from PubChem (CID 167371489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).