8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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

8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 171429956) has the molecular formula C63H63BN2O2 and a molecular weight of 891.02 g/mol. Its IUPAC name is 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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	8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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	171429956
Molecular Formula	C63H63BN2O2
Molecular Weight	891.02 g/mol
Exact Mass	890.50
IUPAC Name	8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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-c1coc4ccccc14)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1coc2ccccc12
InChI	InChI=1S/C63H63BN2O2/c1-38-30-55-59-56(31-38)66(52-27-23-40(61(5,6)7)33-46(52)48-37-68-58-21-17-15-19-44(48)58)54-29-25-42(63(11,12)13)35-50(54)64(59)49-34-41(62(8,9)10)24-28-53(49)65(55)51-26-22-39(60(2,3)4)32-45(51)47-36-67-57-20-16-14-18-43(47)57/h14-37H,1-13H3
InChIKey	AIKCIEYJUGSOLE-UHFFFAOYSA-N
XLogP	16.09
TPSA	32.76 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 171429956) is 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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-c1coc4ccccc14)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1coc2ccccc12.

What is the InChIKey of 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 AIKCIEYJUGSOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63BN2O2/c1-38-30-55-59-56(31-38)66(52-27-23-40(61(5,6)7)33-46(52)48-37-68-58-21-17-15-19-44(48)58)54-29-25-42(63(11,12)13)35-50(54)64(59)49-34-41(62(8,9)10)24-28-53(49)65(55)51-26-22-39(60(2,3)4)32-45(51)47-36-67-57-20-16-14-18-43(47)57/h14-37H,1-13H3.

What are the key properties of 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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?

8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 891.02 g/mol, XLogP of 16.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(1-benzofuran-3-yl)-4-tert-butylphenyl]-4,18-ditert-butyl-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 171429956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).