9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole

C79H73N5 — CID 155636561

About 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole

9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (PubChem CID 155636561) has the molecular formula C79H73N5 and a molecular weight of 1092.49 g/mol. Its IUPAC name is 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• PubChem CID: 155636561
• Molecular Formula: C79H73N5
• Molecular Weight: 1092.49 g/mol
• Exact Mass: 1091.59
• IUPAC Name: 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H73N5/c1-76(2,3)57-41-55(42-58(48-57)77(4,5)6)73-80-74(56-43-59(78(7,8)9)49-60(44-56)79(10,11)12)82-75(81-73)66-47-54(37-40-72(66)84-69-34-24-21-31-63(69)65-46-53(36-39-71(65)84)51-27-17-14-18-28-51)61-29-19-22-32-67(61)83-68-33-23-20-30-62(68)64-45-52(35-38-70(64)83)50-25-15-13-16-26-50/h13-49H,1-12H3
• InChIKey: IRJNGOAVCWKWQB-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.49
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The IUPAC name of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (CID 155636561) is 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole.

What is the SMILES notation for 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The canonical SMILES for 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(-c4ccccc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The InChIKey is IRJNGOAVCWKWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H73N5/c1-76(2,3)57-41-55(42-58(48-57)77(4,5)6)73-80-74(56-43-59(78(7,8)9)49-60(44-56)79(10,11)12)82-75(81-73)66-47-54(37-40-72(66)84-69-34-24-21-31-63(69)65-46-53(36-39-71(65)84)51-27-17-14-18-28-51)61-29-19-22-32-67(61)83-68-33-23-20-30-62(68)64-45-52(35-38-70(64)83)50-25-15-13-16-26-50/h13-49H,1-12H3.

What are the key properties of 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole has a molecular weight of 1092.49 g/mol, XLogP of 21.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is sourced from PubChem (CID 155636561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).