9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine

C71H49N3 — CID 156687529

About 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine

9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine (PubChem CID 156687529) has the molecular formula C71H49N3 and a molecular weight of 951.24 g/mol. Its IUPAC name is 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine.

Molecular Properties

• Compound Name: 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine
• PubChem CID: 156687529
• Molecular Formula: C71H49N3
• Molecular Weight: 951.24 g/mol
• Exact Mass: 950.44
• IUPAC Name: 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c2c(C3(c4cccc5c4c4ccccc4n5-c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4cc(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc43)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C71H49N3/c1-6-24-51(25-7-1)59-37-18-20-41-67(59)73(54-32-12-4-13-33-54)57-45-47-65-62(49-57)61-48-56(72(52-28-8-2-9-29-52)53-30-10-3-11-31-53)44-46-64(61)71(65,63-39-22-27-50-26-16-17-36-58(50)63)66-40-23-43-69-70(66)60-38-19-21-42-68(60)74(69)55-34-14-5-15-35-55/h1-49H/i16D,17D,22D,26D,27D,36D,39D
• InChIKey: XKTNSNSJUQVKBB-PECNLGPBSA-N
• XLogP: 18.91
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.24
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine?

The IUPAC name of 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine (CID 156687529) is 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine.

What is the SMILES notation for 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine?

The canonical SMILES for 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine is [2H]c1c([2H])c([2H])c2c(C3(c4cccc5c4c4ccccc4n5-c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4cc(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc43)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine?

The InChIKey is XKTNSNSJUQVKBB-PECNLGPBSA-N. The full InChI is InChI=1S/C71H49N3/c1-6-24-51(25-7-1)59-37-18-20-41-67(59)73(54-32-12-4-13-33-54)57-45-47-65-62(49-57)61-48-56(72(52-28-8-2-9-29-52)53-30-10-3-11-31-53)44-46-64(61)71(65,63-39-22-27-50-26-16-17-36-58(50)63)66-40-23-43-69-70(66)60-38-19-21-42-68(60)74(69)55-34-14-5-15-35-55/h1-49H/i16D,17D,22D,26D,27D,36D,39D.

What are the key properties of 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine?

9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine has a molecular weight of 951.24 g/mol, XLogP of 18.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-3-N,6-N,6-N-triphenyl-9-(9-phenylcarbazol-4-yl)-3-N-(2-phenylphenyl)fluorene-3,6-diamine is sourced from PubChem (CID 156687529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).