1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole

C67H44N2 — CID 169011726

About 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole

1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 169011726) has the molecular formula C67H44N2 and a molecular weight of 884.15 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
• PubChem CID: 169011726
• Molecular Formula: C67H44N2
• Molecular Weight: 884.15 g/mol
• Exact Mass: 883.39
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)c([2H])c([2H])c1n2-c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C67H44N2/c1-4-17-45(18-5-1)46-31-37-52(38-32-46)69-64-42-34-49(44-59(64)66-54(26-16-30-65(66)69)47-19-6-2-7-20-47)48-33-41-63-58(43-48)57-25-12-15-29-62(57)68(63)53-39-35-51(36-40-53)67(50-21-8-3-9-22-50)60-27-13-10-23-55(60)56-24-11-14-28-61(56)67/h1-44H/i12D,15D,25D,29D,33D,41D,43D
• InChIKey: KIHSKHWYWSLVCZ-CNNPIKAGSA-N
• XLogP: 17.24
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.15
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole (CID 169011726) is 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)c([2H])c([2H])c1n2-c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The InChIKey is KIHSKHWYWSLVCZ-CNNPIKAGSA-N. The full InChI is InChI=1S/C67H44N2/c1-4-17-45(18-5-1)46-31-37-52(38-32-46)69-64-42-34-49(44-59(64)66-54(26-16-30-65(66)69)47-19-6-2-7-20-47)48-33-41-63-58(43-48)57-25-12-15-29-62(57)68(63)53-39-35-51(36-40-53)67(50-21-8-3-9-22-50)60-27-13-10-23-55(60)56-24-11-14-28-61(56)67/h1-44H/i12D,15D,25D,29D,33D,41D,43D.

What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 884.15 g/mol, XLogP of 17.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8-heptadeuterio-9-[4-(9-phenylfluoren-9-yl)phenyl]-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 169011726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).