2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene

C63H46BN5 — CID 142543682

IUPAC2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2c(N3B4c5c(cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5-c5ccccc5N4c4cccc5c4-c4ccccc4C5(C)C)-c4ccccc43)cccc21
InChIInChI=1S/C63H46BN5/c1-62(2)48-29-15-11-27-44(48)56-50(62)31-19-35-54(56)68-52-33-17-13-25-42(52)46-37-41(61-66-59(39-21-7-5-8-22-39)65-60(67-61)40-23-9-6-10-24-40)38-47-43-26-14-18-34-53(43)69(64(68)58(46)47)55-36-20-32-51-57(55)45-28-12-16-30-49(45)63(51,3)4/h5-38H,1-4H3
InChIKeyQAYDDVKFFRJXGO-UHFFFAOYSA-N
MW883.91 g/mol
LogP14.82
Rot. Bonds5

About 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene

2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene (PubChem CID 142543682) has the molecular formula C63H46BN5 and a molecular weight of 883.91 g/mol. Its IUPAC name is 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene.

Molecular Properties

Compound Name2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
PubChem CID142543682
Molecular FormulaC63H46BN5
Molecular Weight883.91 g/mol
Exact Mass883.38
IUPAC Name2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2c(N3B4c5c(cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5-c5ccccc5N4c4cccc5c4-c4ccccc4C5(C)C)-c4ccccc43)cccc21
InChIInChI=1S/C63H46BN5/c1-62(2)48-29-15-11-27-44(48)56-50(62)31-19-35-54(56)68-52-33-17-13-25-42(52)46-37-41(61-66-59(39-21-7-5-8-22-39)65-60(67-61)40-23-9-6-10-24-40)38-47-43-26-14-18-34-53(43)69(64(68)58(46)47)55-36-20-32-51-57(55)45-28-12-16-30-49(45)63(51,3)4/h5-38H,1-4H3
InChIKeyQAYDDVKFFRJXGO-UHFFFAOYSA-N
XLogP14.82
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.91
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene with MolForge

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Related Compounds

2-[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150850
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 175619642
5-(9,9-dimethylfluoren-4-yl)-10-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-b]indole
CID 129174065
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
2-[3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-3-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166565386
2-[3-(9,9-dimethyl-4-phenylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155765149
2-(4-chloro-9,9-dimethylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 175634418
2-phenyl-4-(4-phenylphenyl)-6-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-yl)phenyl]-1,3,5-triazine
CID 166901559
4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272139
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 165151106
2-(7,7-dimethylbenzo[c]fluoren-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155465836

Frequently Asked Questions

What is the IUPAC name of 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
The IUPAC name of 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene (CID 142543682) is 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene.
What is the SMILES notation for 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
The canonical SMILES for 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene is CC1(C)c2ccccc2-c2c(N3B4c5c(cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5-c5ccccc5N4c4cccc5c4-c4ccccc4C5(C)C)-c4ccccc43)cccc21.
What is the InChIKey of 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
The InChIKey is QAYDDVKFFRJXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46BN5/c1-62(2)48-29-15-11-27-44(48)56-50(62)31-19-35-54(56)68-52-33-17-13-25-42(52)46-37-41(61-66-59(39-21-7-5-8-22-39)65-60(67-61)40-23-9-6-10-24-40)38-47-43-26-14-18-34-53(43)69(64(68)58(46)47)55-36-20-32-51-57(55)45-28-12-16-30-49(45)63(51,3)4/h5-38H,1-4H3.
What are the key properties of 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene?
2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene has a molecular weight of 883.91 g/mol, XLogP of 14.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-bis(9,9-dimethylfluoren-4-yl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 142543682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).