8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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

8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 160905852) has the molecular formula C63H71BN2 and a molecular weight of 867.09 g/mol. Its IUPAC name is 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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	8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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	160905852
Molecular Formula	C63H71BN2
Molecular Weight	867.09 g/mol
Exact Mass	866.57
IUPAC Name	8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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	Cc1cc2c3c(c1)N(c1c(-c4cccc(C(C)(C)C)c4)cccc1-c1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C63H71BN2/c1-40-34-55-57-56(35-40)66(58-49(41-20-17-22-44(36-41)60(5,6)7)24-19-25-50(58)42-21-18-23-45(37-42)61(8,9)10)54-33-29-47(63(14,15)16)39-52(54)64(57)51-38-46(62(11,12)13)28-32-53(51)65(55)48-30-26-43(27-31-48)59(2,3)4/h17-39H,1-16H3
InChIKey	WUVIWHJHFJXXSF-UHFFFAOYSA-N
XLogP	15.90
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.09
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 160905852) is 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 Cc1cc2c3c(c1)N(c1c(-c4cccc(C(C)(C)C)c4)cccc1-c1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 WUVIWHJHFJXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71BN2/c1-40-34-55-57-56(35-40)66(58-49(41-20-17-22-44(36-41)60(5,6)7)24-19-25-50(58)42-21-18-23-45(37-42)61(8,9)10)54-33-29-47(63(14,15)16)39-52(54)64(57)51-38-46(62(11,12)13)28-32-53(51)65(55)48-30-26-43(27-31-48)59(2,3)4/h17-39H,1-16H3.

What are the key properties of 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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?

8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 867.09 g/mol, XLogP of 15.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-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 160905852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).