26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine

C71H80BN3 — CID 164841817

About 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine

26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine (PubChem CID 164841817) has the molecular formula C71H80BN3 and a molecular weight of 986.25 g/mol. Its IUPAC name is 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine.

Molecular Properties

• Compound Name: 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine
• PubChem CID: 164841817
• Molecular Formula: C71H80BN3
• Molecular Weight: 986.25 g/mol
• Exact Mass: 985.64
• IUPAC Name: 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4C2=C(c4ccccc4C2(C)C)N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C71H80BN3/c1-65(2,3)46-28-33-50(34-29-46)73(51-35-30-47(31-36-51)66(4,5)6)52-43-59-61-60(44-52)75-63-56(70(15)38-22-23-39-71(70,75)16)41-49(68(10,11)12)42-57(63)72(61)64-62(53-26-20-21-27-55(53)69(64,13)14)74(59)58-37-32-48(67(7,8)9)40-54(58)45-24-18-17-19-25-45/h17-21,24-37,40-44H,22-23,38-39H2,1-16H3
• InChIKey: CVGBODCFOUUKRZ-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.25
LogP ≤ 5	18.07
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 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine?

The IUPAC name of 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine (CID 164841817) is 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine.

What is the SMILES notation for 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine?

The canonical SMILES for 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4C2=C(c4ccccc4C2(C)C)N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine?

The InChIKey is CVGBODCFOUUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H80BN3/c1-65(2,3)46-28-33-50(34-29-46)73(51-35-30-47(31-36-51)66(4,5)6)52-43-59-61-60(44-52)75-63-56(70(15)38-22-23-39-71(70,75)16)41-49(68(10,11)12)42-57(63)72(61)64-62(53-26-20-21-27-55(53)69(64,13)14)74(59)58-37-32-48(67(7,8)9)40-54(58)45-24-18-17-19-25-45/h17-21,24-37,40-44H,22-23,38-39H2,1-16H3.

What are the key properties of 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine?

26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine has a molecular weight of 986.25 g/mol, XLogP of 18.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-3,3,18,23-tetramethyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaen-14-amine is sourced from PubChem (CID 164841817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).