2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine

About 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine

2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine (PubChem CID 167385131) has the molecular formula C58H67BN2OS and a molecular weight of 851.07 g/mol. Its IUPAC name is 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine.

Molecular Properties

Compound Name	2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine
PubChem CID	167385131
Molecular Formula	C58H67BN2OS
Molecular Weight	851.07 g/mol
Exact Mass	850.51
IUPAC Name	2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine
SMILES	C=C/C(=C(\C=C\Nc1cccc2c1B(c1cc3cc4c(cc3o1)C(C)(C)CCC4(C)C)C1=C(CCC(C(C)(C)C)=C1)N2c1cccc2c1sc1ccccc12)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C58H67BN2OS/c1-15-40(55(5,6)7)41(56(8,9)10)28-31-60-45-22-19-23-47-52(45)59(51-33-36-32-42-43(35-49(36)62-51)58(13,14)30-29-57(42,11)12)44-34-37(54(2,3)4)26-27-46(44)61(47)48-24-18-21-39-38-20-16-17-25-50(38)63-53(39)48/h15-25,28,31-35,60H,1,26-27,29-30H2,2-14H3/b31-28+,41-40-
InChIKey	FJJVUFYVNQYNLK-IYBYQLCUSA-N
XLogP	15.97
TPSA	28.41 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine?

The IUPAC name of 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine (CID 167385131) is 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine.

What is the SMILES notation for 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine?

The canonical SMILES for 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine is C=C/C(=C(\C=C\Nc1cccc2c1B(c1cc3cc4c(cc3o1)C(C)(C)CCC4(C)C)C1=C(CCC(C(C)(C)C)=C1)N2c1cccc2c1sc1ccccc12)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine?

The InChIKey is FJJVUFYVNQYNLK-IYBYQLCUSA-N. The full InChI is InChI=1S/C58H67BN2OS/c1-15-40(55(5,6)7)41(56(8,9)10)28-31-60-45-22-19-23-47-52(45)59(51-33-36-32-42-43(35-49(36)62-51)58(13,14)30-29-57(42,11)12)44-34-37(54(2,3)4)26-27-46(44)61(47)48-24-18-21-39-38-20-16-17-25-50(38)63-53(39)48/h15-25,28,31-35,60H,1,26-27,29-30H2,2-14H3/b31-28+,41-40-.

What are the key properties of 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine?

2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine has a molecular weight of 851.07 g/mol, XLogP of 15.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-dibenzothiophen-4-yl-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-3,4-dihydrobenzo[b][1,4]benzazaborinin-9-amine is sourced from PubChem (CID 167385131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).