5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole

C98H61N9 — CID 138623574

IUPAC5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole
SMILESCc1cccc2c3ccccc3n(-c3cccc4c5cc(-c6cccc7c6c6cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c6n7-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c67)ccc5n(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c34)c12
InChIInChI=1S/C98H61N9/c1-60-27-22-44-76-74-40-18-20-48-84(74)104(91(60)76)88-51-26-46-78-81-58-65(54-56-86(81)107(94(78)88)97-99-82(61-28-6-2-7-29-61)59-83(100-97)62-30-8-3-9-31-62)67-42-24-50-87-90(67)79-47-23-43-68(66-53-55-73-71-38-15-14-36-69(71)70-37-16-17-39-72(70)80(73)57-66)92(79)105(87)89-52-25-45-77-75-41-19-21-49-85(75)106(93(77)89)98-102-95(63-32-10-4-11-33-63)101-96(103-98)64-34-12-5-13-35-64/h2-59H,1H3
InChIKeyHAXWHDNSGJXPAE-UHFFFAOYSA-N
MW1364.63 g/mol
LogP24.82
Rot. Bonds10

About 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole

5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole (PubChem CID 138623574) has the molecular formula C98H61N9 and a molecular weight of 1364.63 g/mol. Its IUPAC name is 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole.

Molecular Properties

Compound Name5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole
PubChem CID138623574
Molecular FormulaC98H61N9
Molecular Weight1364.63 g/mol
Exact Mass1363.50
IUPAC Name5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole
SMILESCc1cccc2c3ccccc3n(-c3cccc4c5cc(-c6cccc7c6c6cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c6n7-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c67)ccc5n(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c34)c12
InChIInChI=1S/C98H61N9/c1-60-27-22-44-76-74-40-18-20-48-84(74)104(91(60)76)88-51-26-46-78-81-58-65(54-56-86(81)107(94(78)88)97-99-82(61-28-6-2-7-29-61)59-83(100-97)62-30-8-3-9-31-62)67-42-24-50-87-90(67)79-47-23-43-68(66-53-55-73-71-38-15-14-36-69(71)70-37-16-17-39-72(70)80(73)57-66)92(79)105(87)89-52-25-45-77-75-41-19-21-49-85(75)106(93(77)89)98-102-95(63-32-10-4-11-33-63)101-96(103-98)64-34-12-5-13-35-64/h2-59H,1H3
InChIKeyHAXWHDNSGJXPAE-UHFFFAOYSA-N
XLogP24.82
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.63
LogP ≤ 524.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 157250623
1-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole;3-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[2-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 160899736
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(4-phenylphenyl)-4-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]indolo[2,3-a]carbazole
CID 123867254
5-[5-(2,6-diphenylpyrimidin-4-yl)-9-phenylcarbazol-1-yl]-12-phenylindolo[3,2-c]carbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-1-yl]-12-phenylindolo[3,2-c]carbazole
CID 157484056
3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole
CID 138599940
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300
9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-methylphenyl)carbazole
CID 155463281
1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149319
11-(3-phenylphenyl)-12-[4-(3-phenylphenyl)-6-[8-[3-[3-[12-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]phenyl]triphenylen-2-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 170316172
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-[3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]phenyl]phenyl]carbazole
CID 89296040
3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 139366763
3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]phenyl]-9-(2-methylphenyl)carbazole
CID 121306297

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole?
The IUPAC name of 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole (CID 138623574) is 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole.
What is the SMILES notation for 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole?
The canonical SMILES for 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole is Cc1cccc2c3ccccc3n(-c3cccc4c5cc(-c6cccc7c6c6cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c6n7-c6cccc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c67)ccc5n(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c34)c12.
What is the InChIKey of 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole?
The InChIKey is HAXWHDNSGJXPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H61N9/c1-60-27-22-44-76-74-40-18-20-48-84(74)104(91(60)76)88-51-26-46-78-81-58-65(54-56-86(81)107(94(78)88)97-99-82(61-28-6-2-7-29-61)59-83(100-97)62-30-8-3-9-31-62)67-42-24-50-87-90(67)79-47-23-43-68(66-53-55-73-71-38-15-14-36-69(71)70-37-16-17-39-72(70)80(73)57-66)92(79)105(87)89-52-25-45-77-75-41-19-21-49-85(75)106(93(77)89)98-102-95(63-32-10-4-11-33-63)101-96(103-98)64-34-12-5-13-35-64/h2-59H,1H3.
What are the key properties of 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole?
5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole has a molecular weight of 1364.63 g/mol, XLogP of 24.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4,6-diphenylpyrimidin-2-yl)-8-(1-methylcarbazol-9-yl)carbazol-3-yl]-9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-1-triphenylen-2-ylcarbazole is sourced from PubChem (CID 138623574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).