11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine

C73H63BN4O2 — CID 163421675

About 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine

11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine (PubChem CID 163421675) has the molecular formula C73H63BN4O2 and a molecular weight of 1039.14 g/mol. Its IUPAC name is 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine
• PubChem CID: 163421675
• Molecular Formula: C73H63BN4O2
• Molecular Weight: 1039.14 g/mol
• Exact Mass: 1038.50
• IUPAC Name: 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)B2c3ccc(N(c5ccccc5)c5ccccc5)cc3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(c32)N4c2ccc3oc4ccc(-c5ccccc5)cc4c3c2)cc1
• InChI: InChI=1S/C73H63BN4O2/c1-71(2,3)49-28-25-47(26-29-49)70-75-61-45-63-60(44-68(61)80-70)74-59-36-34-56(76(52-21-15-11-16-22-52)53-23-17-12-18-24-53)43-62(59)77(54-32-30-50(31-33-54)72(4,5)6)64-40-51(73(7,8)9)41-65(69(64)74)78(63)55-35-38-67-58(42-55)57-39-48(27-37-66(57)79-67)46-19-13-10-14-20-46/h10-45H,1-9H3
• InChIKey: BOACIBSUQZYSLH-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 48.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.14
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine?

The IUPAC name of 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine (CID 163421675) is 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine.

What is the SMILES notation for 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine?

The canonical SMILES for 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine is CC(C)(C)c1ccc(-c2nc3cc4c(cc3o2)B2c3ccc(N(c5ccccc5)c5ccccc5)cc3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(c32)N4c2ccc3oc4ccc(-c5ccccc5)cc4c3c2)cc1.

What is the InChIKey of 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine?

The InChIKey is BOACIBSUQZYSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H63BN4O2/c1-71(2,3)49-28-25-47(26-29-49)70-75-61-45-63-60(44-68(61)80-70)74-59-36-34-56(76(52-21-15-11-16-22-52)53-23-17-12-18-24-53)43-62(59)77(54-32-30-50(31-33-54)72(4,5)6)64-40-51(73(7,8)9)41-65(69(64)74)78(63)55-35-38-67-58(42-55)57-39-48(27-37-66(57)79-67)46-19-13-10-14-20-46/h10-45H,1-9H3.

What are the key properties of 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine?

11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine has a molecular weight of 1039.14 g/mol, XLogP of 18.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,19-bis(4-tert-butylphenyl)-N,N-diphenyl-14-(8-phenyldibenzofuran-2-yl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaen-5-amine is sourced from PubChem (CID 163421675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).