4-tert-butyl-8,14,18-tris(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

About 4-tert-butyl-8,14,18-tris(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-tert-butyl-8,14,18-tris(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 174112722) has the molecular formula C72H80BN3 and a molecular weight of 998.26 g/mol. Its IUPAC name is 4-tert-butyl-8,14,18-tris(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 Name	4-tert-butyl-8,14,18-tris(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	174112722
Molecular Formula	C72H80BN3
Molecular Weight	998.26 g/mol
Exact Mass	997.64
IUPAC Name	4-tert-butyl-8,14,18-tris(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
SMILES	CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2ccc(C(C)(C)C)cc2)cc1
InChI	InChI=1S/C72H80BN3/c1-67(2,3)47-22-19-45(20-23-47)46-21-35-62-58(39-46)73-59-42-52(72(16,17)18)30-38-63(59)75(54-33-26-49(27-34-54)69(7,8)9)65-44-55(43-64(66(65)73)74(62)53-31-24-48(25-32-53)68(4,5)6)76-60-36-28-50(70(10,11)12)40-56(60)57-41-51(71(13,14)15)29-37-61(57)76/h19-44H,1-18H3
InChIKey	FMLMGDSYEPHMOE-UHFFFAOYSA-N
XLogP	18.32
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.26
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8,14,18-tris(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-tert-butyl-8,14,18-tris(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 174112722) is 4-tert-butyl-8,14,18-tris(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-tert-butyl-8,14,18-tris(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-tert-butyl-8,14,18-tris(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(-c2ccc3c(c2)B2c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 4-tert-butyl-8,14,18-tris(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 FMLMGDSYEPHMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80BN3/c1-67(2,3)47-22-19-45(20-23-47)46-21-35-62-58(39-46)73-59-42-52(72(16,17)18)30-38-63(59)75(54-33-26-49(27-34-54)69(7,8)9)65-44-55(43-64(66(65)73)74(62)53-31-24-48(25-32-53)68(4,5)6)76-60-36-28-50(70(10,11)12)40-56(60)57-41-51(71(13,14)15)29-37-61(57)76/h19-44H,1-18H3.

What are the key properties of 4-tert-butyl-8,14,18-tris(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-tert-butyl-8,14,18-tris(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 998.26 g/mol, XLogP of 18.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8,14,18-tris(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 174112722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).