4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C66H76BN3 — CID 140965858

IUPAC4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)cc1
InChIInChI=1S/C66H76BN3/c1-61(2,3)41-19-27-47(28-20-41)68-56-33-25-45(65(13,14)15)37-52(56)67-53-38-46(66(16,17)18)26-34-57(53)69(48-29-21-42(22-30-48)62(4,5)6)59-40-49(39-58(68)60(59)67)70-54-31-23-43(63(7,8)9)35-50(54)51-36-44(64(10,11)12)24-32-55(51)70/h19-40H,1-18H3
InChIKeyXQQJHFWMZVDKDS-UHFFFAOYSA-N
MW922.17 g/mol
LogP16.65
Rot. Bonds3

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 140965858) has the molecular formula C66H76BN3 and a molecular weight of 922.17 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID140965858
Molecular FormulaC66H76BN3
Molecular Weight922.17 g/mol
Exact Mass921.61
IUPAC Name4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)cc1
InChIInChI=1S/C66H76BN3/c1-61(2,3)41-19-27-47(28-20-41)68-56-33-25-45(65(13,14)15)37-52(56)67-53-38-46(66(16,17)18)26-34-57(53)69(48-29-21-42(22-30-48)62(4,5)6)59-40-49(39-58(68)60(59)67)70-54-31-23-43(63(7,8)9)35-50(54)51-36-44(64(10,11)12)24-32-55(51)70/h19-40H,1-18H3
InChIKeyXQQJHFWMZVDKDS-UHFFFAOYSA-N
XLogP16.65
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.17
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 140965858) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)cc1.
What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is XQQJHFWMZVDKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H76BN3/c1-61(2,3)41-19-27-47(28-20-41)68-56-33-25-45(65(13,14)15)37-52(56)67-53-38-46(66(16,17)18)26-34-57(53)69(48-29-21-42(22-30-48)62(4,5)6)59-40-49(39-58(68)60(59)67)70-54-31-23-43(63(7,8)9)35-50(54)51-36-44(64(10,11)12)24-32-55(51)70/h19-40H,1-18H3.
What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 922.17 g/mol, XLogP of 16.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 140965858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).