9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole

C49H37N5 — CID 118053607

IUPAC9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1
InChIInChI=1S/C49H37N5/c1-49(2,3)36-27-25-35(26-28-36)47-50-46(34-23-21-33(22-24-34)32-13-5-4-6-14-32)51-48(52-47)54-44-20-12-9-17-40(44)41-31-37(29-30-45(41)54)53-42-18-10-7-15-38(42)39-16-8-11-19-43(39)53/h4-31H,1-3H3
InChIKeyPUPMTRRHWFVLJO-UHFFFAOYSA-N
MW695.87 g/mol
LogP12.36
Rot. Bonds5

About 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole

9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole (PubChem CID 118053607) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole.

Molecular Properties

Compound Name9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole
PubChem CID118053607
Molecular FormulaC49H37N5
Molecular Weight695.87 g/mol
Exact Mass695.30
IUPAC Name9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1
InChIInChI=1S/C49H37N5/c1-49(2,3)36-27-25-35(26-28-36)47-50-46(34-23-21-33(22-24-34)32-13-5-4-6-14-32)51-48(52-47)54-44-20-12-9-17-40(44)41-31-37(29-30-45(41)54)53-42-18-10-7-15-38(42)39-16-8-11-19-43(39)53/h4-31H,1-3H3
InChIKeyPUPMTRRHWFVLJO-UHFFFAOYSA-N
XLogP12.36
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(3-phenylcarbazol-9-yl)carbazole
CID 58556490
3-carbazol-9-yl-9-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572883
3,6-di(carbazol-9-yl)-9-[6-(3,5-diphenylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazole
CID 88878795
3-carbazol-9-yl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170132851
3-carbazol-9-yl-9-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]carbazole
CID 90211361
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole;ethane
CID 144659402
5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 118504560
3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 146573156
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162055470
3-carbazol-9-yl-9-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 148633406
3-carbazol-9-yl-9-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 130353815
3,6-bis[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 58556543

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole?
The IUPAC name of 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole (CID 118053607) is 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole.
What is the SMILES notation for 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole?
The canonical SMILES for 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole is CC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1.
What is the InChIKey of 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole?
The InChIKey is PUPMTRRHWFVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5/c1-49(2,3)36-27-25-35(26-28-36)47-50-46(34-23-21-33(22-24-34)32-13-5-4-6-14-32)51-48(52-47)54-44-20-12-9-17-40(44)41-31-37(29-30-45(41)54)53-42-18-10-7-15-38(42)39-16-8-11-19-43(39)53/h4-31H,1-3H3.
What are the key properties of 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole?
9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole has a molecular weight of 695.87 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-tert-butylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 118053607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).