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

C65H45N3 — CID 156687417

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

9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine (PubChem CID 156687417) has the molecular formula C65H45N3 and a molecular weight of 875.14 g/mol. Its IUPAC name is 9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine.

Molecular Properties

• Compound Name: 9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine
• PubChem CID: 156687417
• Molecular Formula: C65H45N3
• Molecular Weight: 875.14 g/mol
• Exact Mass: 874.41
• IUPAC Name: 9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(C3(c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4cc(N(c5ccccc5)c5ccccc5)ccc43)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C65H45N3/c1-6-23-49(24-7-1)66(50-25-8-2-9-26-50)54-39-41-60-58(44-54)59-45-55(67(51-27-10-3-11-28-51)52-29-12-4-13-30-52)40-42-61(59)65(60,48-38-37-46-21-16-17-22-47(46)43-48)62-35-20-34-57-56-33-18-19-36-63(56)68(64(57)62)53-31-14-5-15-32-53/h1-45H/i16D,17D,21D,22D,37D,38D,43D
• InChIKey: YBVBDPZNVBPZJE-MFOUKHTBSA-N
• XLogP: 17.24
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.14
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine (CID 156687417) is 9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine.

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

The canonical SMILES for 9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine is [2H]c1c([2H])c([2H])c2c([2H])c(C3(c4cccc5c6ccccc6n(-c6ccccc6)c45)c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4cc(N(c5ccccc5)c5ccccc5)ccc43)c([2H])c([2H])c2c1[2H].

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

The InChIKey is YBVBDPZNVBPZJE-MFOUKHTBSA-N. The full InChI is InChI=1S/C65H45N3/c1-6-23-49(24-7-1)66(50-25-8-2-9-26-50)54-39-41-60-58(44-54)59-45-55(67(51-27-10-3-11-28-51)52-29-12-4-13-30-52)40-42-61(59)65(60,48-38-37-46-21-16-17-22-47(46)43-48)62-35-20-34-57-56-33-18-19-36-63(56)68(64(57)62)53-31-14-5-15-32-53/h1-45H/i16D,17D,21D,22D,37D,38D,43D.

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

9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine has a molecular weight of 875.14 g/mol, XLogP of 17.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N,3-N,6-N,6-N-tetraphenyl-9-(9-phenylcarbazol-1-yl)fluorene-3,6-diamine is sourced from PubChem (CID 156687417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).