2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole

C72H58N4O — CID 162704363

About 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole

2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole (PubChem CID 162704363) has the molecular formula C72H58N4O and a molecular weight of 995.28 g/mol. Its IUPAC name is 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
• PubChem CID: 162704363
• Molecular Formula: C72H58N4O
• Molecular Weight: 995.28 g/mol
• Exact Mass: 994.46
• IUPAC Name: 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
• SMILES: Cc1ccc(C2(c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(N7CN(c8ccc9c(c8)C(c8ccccc8)(c8ccccc8)c8ccccc8-9)c8ccccc87)c6)cc54)c3)C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C72H58N4O/c1-47-27-29-52(30-28-47)71(54-38-48-37-49(40-54)41-55(71)39-48)53-35-36-73-70(42-53)76-66-24-11-9-22-62(66)63-34-32-59(45-69(63)76)77-58-20-14-19-56(43-58)74-46-75(68-26-13-12-25-67(68)74)57-31-33-61-60-21-8-10-23-64(60)72(65(61)44-57,50-15-4-2-5-16-50)51-17-6-3-7-18-51/h2-36,42-45,48-49,54-55H,37-41,46H2,1H3
• InChIKey: XOFYURPSJMYANB-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.28
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole (CID 162704363) is 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole is Cc1ccc(C2(c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(N7CN(c8ccc9c(c8)C(c8ccccc8)(c8ccccc8)c8ccccc8-9)c8ccccc87)c6)cc54)c3)C3CC4CC(C3)CC2C4)cc1.

What is the InChIKey of 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole?

The InChIKey is XOFYURPSJMYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N4O/c1-47-27-29-52(30-28-47)71(54-38-48-37-49(40-54)41-55(71)39-48)53-35-36-73-70(42-53)76-66-24-11-9-22-62(66)63-34-32-59(45-69(63)76)77-58-20-14-19-56(43-58)74-46-75(68-26-13-12-25-67(68)74)57-31-33-61-60-21-8-10-23-64(60)72(65(61)44-57,50-15-4-2-5-16-50)51-17-6-3-7-18-51/h2-36,42-45,48-49,54-55H,37-41,46H2,1H3.

What are the key properties of 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole?

2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole has a molecular weight of 995.28 g/mol, XLogP of 17.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 162704363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).