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

4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 158161108) has the molecular formula C67H79BN2 and a molecular weight of 923.19 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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	4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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	158161108
Molecular Formula	C67H79BN2
Molecular Weight	923.19 g/mol
Exact Mass	922.63
IUPAC Name	4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C67H79BN2/c1-42-36-59-61-60(37-42)70(56-33-29-48(65(11,12)13)39-52(56)44-22-26-46(27-23-44)63(5,6)7)58-35-31-50(67(17,18)19)41-54(58)68(61)53-40-49(66(14,15)16)30-34-57(53)69(59)55-32-28-47(64(8,9)10)38-51(55)43-20-24-45(25-21-43)62(2,3)4/h20-41H,1-19H3
InChIKey	DGQWXJJMCMAHNO-UHFFFAOYSA-N
XLogP	17.20
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.19
LogP ≤ 5	17.20
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 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 158161108) is 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 DGQWXJJMCMAHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H79BN2/c1-42-36-59-61-60(37-42)70(56-33-29-48(65(11,12)13)39-52(56)44-22-26-46(27-23-44)63(5,6)7)58-35-31-50(67(17,18)19)41-54(58)68(61)53-40-49(66(14,15)16)30-34-57(53)69(59)55-32-28-47(64(8,9)10)38-51(55)43-20-24-45(25-21-43)62(2,3)4/h20-41H,1-19H3.

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

4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 923.19 g/mol, XLogP of 17.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 158161108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).