8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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 171429851) has the molecular formula C57H55BN2S and a molecular weight of 810.96 g/mol. Its IUPAC name is 8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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	171429851
Molecular Formula	C57H55BN2S
Molecular Weight	810.96 g/mol
Exact Mass	810.42
IUPAC Name	8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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(c1ccc(-c4cc5ccccc5s4)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C57H55BN2S/c1-36-30-50-54-51(31-36)60(47-27-20-39(32-44(47)37-16-12-11-13-17-37)53-33-38-18-14-15-19-52(38)61-53)49-29-24-42(57(8,9)10)35-46(49)58(54)45-34-41(56(5,6)7)23-28-48(45)59(50)43-25-21-40(22-26-43)55(2,3)4/h11-35H,1-10H3
InChIKey	HAPCFTXJVRIHCP-UHFFFAOYSA-N
XLogP	14.52
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	14.52
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 8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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 171429851) is 8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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(c1ccc(-c4cc5ccccc5s4)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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 HAPCFTXJVRIHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN2S/c1-36-30-50-54-51(31-36)60(47-27-20-39(32-44(47)37-16-12-11-13-17-37)53-33-38-18-14-15-19-52(38)61-53)49-29-24-42(57(8,9)10)35-46(49)58(54)45-34-41(56(5,6)7)23-28-48(45)59(50)43-25-21-40(22-26-43)55(2,3)4/h11-35H,1-10H3.

What are the key properties of 8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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 810.96 g/mol, XLogP of 14.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1-benzothiophen-2-yl)-2-phenylphenyl]-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 171429851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).