[4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane

C112H94BN3SSi2 — CID 168784522

About [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane

[4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane (PubChem CID 168784522) has the molecular formula C112H94BN3SSi2 and a molecular weight of 1581.06 g/mol. Its IUPAC name is [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane
• PubChem CID: 168784522
• Molecular Formula: C112H94BN3SSi2
• Molecular Weight: 1581.06 g/mol
• Exact Mass: 1579.68
• IUPAC Name: [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane
• SMILES: Cc1ccc(S2(c3ccc(C)cc3)c3ccccc3N(c3cc4c5c(c3)N(c3ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc3)c3ccc(-c6ccc(C(C)(C)C)cc6)cc3B5c3cc(-c5ccc(C(C)(C)C)cc5)ccc3N4c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C112H94BN3SSi2/c1-79-47-65-90(66-48-79)117(91-67-49-80(2)50-68-91)108-45-29-27-43-104(108)116(105-44-28-30-46-109(105)117)89-77-106-110-107(78-89)115(88-63-71-99(72-64-88)119(95-37-21-12-22-38-95,96-39-23-13-24-40-96)97-41-25-14-26-42-97)103-74-56-84(82-53-59-86(60-54-82)112(6,7)8)76-101(103)113(110)100-75-83(81-51-57-85(58-52-81)111(3,4)5)55-73-102(100)114(106)87-61-69-98(70-62-87)118(92-31-15-9-16-32-92,93-33-17-10-18-34-93)94-35-19-11-20-36-94/h9-78H,1-8H3
• InChIKey: BYEBFMLXSFVBKW-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1581.06
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane (CID 168784522) is [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane is Cc1ccc(S2(c3ccc(C)cc3)c3ccccc3N(c3cc4c5c(c3)N(c3ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc3)c3ccc(-c6ccc(C(C)(C)C)cc6)cc3B5c3cc(-c5ccc(C(C)(C)C)cc5)ccc3N4c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccccc32)cc1.

What is the InChIKey of [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane?

The InChIKey is BYEBFMLXSFVBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H94BN3SSi2/c1-79-47-65-90(66-48-79)117(91-67-49-80(2)50-68-91)108-45-29-27-43-104(108)116(105-44-28-30-46-109(105)117)89-77-106-110-107(78-89)115(88-63-71-99(72-64-88)119(95-37-21-12-22-38-95,96-39-23-13-24-40-96)97-41-25-14-26-42-97)103-74-56-84(82-53-59-86(60-54-82)112(6,7)8)76-101(103)113(110)100-75-83(81-51-57-85(58-52-81)111(3,4)5)55-73-102(100)114(106)87-61-69-98(70-62-87)118(92-31-15-9-16-32-92,93-33-17-10-18-34-93)94-35-19-11-20-36-94/h9-78H,1-8H3.

What are the key properties of [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane?

[4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane has a molecular weight of 1581.06 g/mol, XLogP of 22.19, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-[5,5-bis(4-methylphenyl)phenothiazin-10-yl]-4,18-bis(4-tert-butylphenyl)-14-(4-triphenylsilylphenyl)-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-nonaen-8-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168784522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).