7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole

C59H43N5 — CID 139569838

About 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole

7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole (PubChem CID 139569838) has the molecular formula C59H43N5 and a molecular weight of 822.03 g/mol. Its IUPAC name is 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole
• PubChem CID: 139569838
• Molecular Formula: C59H43N5
• Molecular Weight: 822.03 g/mol
• Exact Mass: 821.35
• IUPAC Name: 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole
• SMILES: C1=C2C(Cc3ccccc31)C1=C(CCC(n3c4ccccc4c4c5ccccc5ccc43)=C1)N2C1=NC(c2ccc(-c3ccccc3)cc2)=NC(c2ccc(-c3ccccc3)cc2)N1
• InChI: InChI=1S/C59H43N5/c1-3-13-38(14-4-1)40-23-27-43(28-24-40)57-60-58(44-29-25-41(26-30-44)39-15-5-2-6-16-39)62-59(61-57)64-53-34-32-47(37-51(53)50-35-45-18-7-8-19-46(45)36-55(50)64)63-52-22-12-11-21-49(52)56-48-20-10-9-17-42(48)31-33-54(56)63/h1-31,33,36-37,50,57H,32,34-35H2,(H,60,61,62)
• InChIKey: QVLAVSYSHRNXSO-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 44.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.03
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole?

The IUPAC name of 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole (CID 139569838) is 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole.

What is the SMILES notation for 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole?

The canonical SMILES for 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole is C1=C2C(Cc3ccccc31)C1=C(CCC(n3c4ccccc4c4c5ccccc5ccc43)=C1)N2C1=NC(c2ccc(-c3ccccc3)cc2)=NC(c2ccc(-c3ccccc3)cc2)N1.

What is the InChIKey of 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole?

The InChIKey is QVLAVSYSHRNXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N5/c1-3-13-38(14-4-1)40-23-27-43(28-24-40)57-60-58(44-29-25-41(26-30-44)39-15-5-2-6-16-39)62-59(61-57)64-53-34-32-47(37-51(53)50-35-45-18-7-8-19-46(45)36-55(50)64)63-52-22-12-11-21-49(52)56-48-20-10-9-17-42(48)31-33-54(56)63/h1-31,33,36-37,50,57H,32,34-35H2,(H,60,61,62).

What are the key properties of 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole?

7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole has a molecular weight of 822.03 g/mol, XLogP of 13.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-3,4,11,11a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole is sourced from PubChem (CID 139569838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).