11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

About 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 174109541) has the molecular formula C70H72BN3OS and a molecular weight of 1014.24 g/mol. Its IUPAC name is 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

Compound Name	11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
PubChem CID	174109541
Molecular Formula	C70H72BN3OS
Molecular Weight	1014.24 g/mol
Exact Mass	1013.55
IUPAC Name	11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
SMILES	CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
InChI	InChI=1S/C70H72BN3OS/c1-66(2,3)43-23-30-48(31-24-43)72(49-32-25-44(26-33-49)67(4,5)6)51-36-37-55-57(42-51)74(56-21-18-20-53-52-19-16-17-22-60(52)75-64(53)56)59-41-47(70(13,14)15)40-58-62(59)71(55)65-63(54-39-46(69(10,11)12)29-38-61(54)76-65)73(58)50-34-27-45(28-35-50)68(7,8)9/h16-42H,1-15H3
InChIKey	POWBHEGVHVAIIU-UHFFFAOYSA-N
XLogP	18.84
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.24
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 174109541) is 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is POWBHEGVHVAIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72BN3OS/c1-66(2,3)43-23-30-48(31-24-43)72(49-32-25-44(26-33-49)67(4,5)6)51-36-37-55-57(42-51)74(56-21-18-20-53-52-19-16-17-22-60(52)75-64(53)56)59-41-47(70(13,14)15)40-58-62(59)71(55)65-63(54-39-46(69(10,11)12)29-38-61(54)76-65)73(58)50-34-27-45(28-35-50)68(7,8)9/h16-42H,1-15H3.

What are the key properties of 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1014.24 g/mol, XLogP of 18.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzofuran-4-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 174109541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).