[3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane

C126H103BN2OSi2 — CID 174152616

About [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane

[3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane (PubChem CID 174152616) has the molecular formula C126H103BN2OSi2 and a molecular weight of 1728.21 g/mol. Its IUPAC name is [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane
• PubChem CID: 174152616
• Molecular Formula: C126H103BN2OSi2
• Molecular Weight: 1728.21 g/mol
• Exact Mass: 1726.77
• IUPAC Name: [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane
• SMILES: CC(C)(C)c1cccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cc(-c4ccc5c(c4)Oc4cc(-n6c7ccccc7c7ccccc76)cc6c4B5c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N6c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc([Si](c4ccccc4)(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c1
• InChI: InChI=1S/C126H103BN2OSi2/c1-124(2,3)100-50-38-48-90(70-100)91-49-39-59-109(75-91)131(105-51-26-14-27-52-105,106-53-28-15-29-54-106)111-78-99(79-112(85-111)132(107-55-30-16-31-56-107,108-57-32-17-33-58-108)110-76-96(88-44-22-12-23-45-88)69-97(77-110)89-46-24-13-25-47-89)93-65-67-116-121(81-93)130-122-84-104(128-117-62-36-34-60-113(117)114-61-35-37-63-118(114)128)83-120-123(122)127(116)115-66-64-92(98-71-101(125(4,5)6)82-102(72-98)126(7,8)9)80-119(115)129(120)103-73-94(86-40-18-10-19-41-86)68-95(74-103)87-42-20-11-21-43-87/h10-85H,1-9H3
• InChIKey: DHZMTLAQAWYJAN-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1728.21
LogP ≤ 5	25.51
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 [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane?

The IUPAC name of [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane (CID 174152616) is [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane.

What is the SMILES notation for [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane?

The canonical SMILES for [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane is CC(C)(C)c1cccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cc(-c4ccc5c(c4)Oc4cc(-n6c7ccccc7c7ccccc76)cc6c4B5c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N6c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc([Si](c4ccccc4)(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c1.

What is the InChIKey of [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane?

The InChIKey is DHZMTLAQAWYJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H103BN2OSi2/c1-124(2,3)100-50-38-48-90(70-100)91-49-39-59-109(75-91)131(105-51-26-14-27-52-105,106-53-28-15-29-54-106)111-78-99(79-112(85-111)132(107-55-30-16-31-56-107,108-57-32-17-33-58-108)110-76-96(88-44-22-12-23-45-88)69-97(77-110)89-46-24-13-25-47-89)93-65-67-116-121(81-93)130-122-84-104(128-117-62-36-34-60-113(117)114-61-35-37-63-118(114)128)83-120-123(122)127(116)115-66-64-92(98-71-101(125(4,5)6)82-102(72-98)126(7,8)9)80-119(115)129(120)103-73-94(86-40-18-10-19-41-86)68-95(74-103)87-42-20-11-21-43-87/h10-85H,1-9H3.

What are the key properties of [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane?

[3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane has a molecular weight of 1728.21 g/mol, XLogP of 25.51, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-tert-butylphenyl)phenyl]-[3-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-14-(3,5-diphenylphenyl)-8-oxa-14-aza-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-5-yl]-5-[(3,5-diphenylphenyl)-diphenylsilyl]phenyl]-diphenylsilane is sourced from PubChem (CID 174152616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).