3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole

C55H37N — CID 161059724

About 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole

3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole (PubChem CID 161059724) has the molecular formula C55H37N and a molecular weight of 711.91 g/mol. Its IUPAC name is 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole
• PubChem CID: 161059724
• Molecular Formula: C55H37N
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.29
• IUPAC Name: 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3Cc3ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc3-c3ccccc3-4)c2)cc1
• InChI: InChI=1S/C55H37N/c1-4-15-37(16-5-1)42-31-43(38-17-6-2-7-18-38)33-44(32-42)46-24-14-25-49-47-21-10-11-22-48(47)51-34-39(27-28-41(51)36-52(46)49)40-29-30-55-53(35-40)50-23-12-13-26-54(50)56(55)45-19-8-3-9-20-45/h1-35H,36H2
• InChIKey: UDFVXCUEITTXBP-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole?

The IUPAC name of 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole (CID 161059724) is 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole.

What is the SMILES notation for 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole?

The canonical SMILES for 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc4c3Cc3ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc3-c3ccccc3-4)c2)cc1.

What is the InChIKey of 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole?

The InChIKey is UDFVXCUEITTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N/c1-4-15-37(16-5-1)42-31-43(38-17-6-2-7-18-38)33-44(32-42)46-24-14-25-49-47-21-10-11-22-48(47)51-34-39(27-28-41(51)36-52(46)49)40-29-30-55-53(35-40)50-23-12-13-26-54(50)56(55)45-19-8-3-9-20-45/h1-35H,36H2.

What are the key properties of 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole?

3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole has a molecular weight of 711.91 g/mol, XLogP of 14.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[16-(3,5-diphenylphenyl)-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl]-9-phenylcarbazole is sourced from PubChem (CID 161059724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).