9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine

C60H48N2 — CID 163994090

About 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine

9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine (PubChem CID 163994090) has the molecular formula C60H48N2 and a molecular weight of 801.08 g/mol. Its IUPAC name is 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine
• PubChem CID: 163994090
• Molecular Formula: C60H48N2
• Molecular Weight: 801.08 g/mol
• Exact Mass: 800.41
• IUPAC Name: 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine
• SMILES: [2H]c1c([2H])c(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c([2H])c([2H])c1-c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C60H48N2/c1-59(2)55-21-13-11-19-51(55)53-37-35-49(39-57(53)59)61(45-15-7-5-8-16-45)47-31-27-43(28-32-47)41-23-25-42(26-24-41)44-29-33-48(34-30-44)62(46-17-9-6-10-18-46)50-36-38-54-52-20-12-14-22-56(52)60(3,4)58(54)40-50/h5-40H,1-4H3/i27D,28D,31D,32D
• InChIKey: VKPHGJYFFITPJW-UXAFZMSYSA-N
• XLogP: 16.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.08
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine (CID 163994090) is 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine is [2H]c1c([2H])c(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c([2H])c([2H])c1-c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)cc1.

What is the InChIKey of 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine?

The InChIKey is VKPHGJYFFITPJW-UXAFZMSYSA-N. The full InChI is InChI=1S/C60H48N2/c1-59(2)55-21-13-11-19-51(55)53-37-35-49(39-57(53)59)61(45-15-7-5-8-16-45)47-31-27-43(28-32-47)41-23-25-42(26-24-41)44-29-33-48(34-30-44)62(46-17-9-6-10-18-46)50-36-38-54-52-20-12-14-22-56(52)60(3,4)58(54)40-50/h5-40H,1-4H3/i27D,28D,31D,32D.

What are the key properties of 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine?

9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine has a molecular weight of 801.08 g/mol, XLogP of 16.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine is sourced from PubChem (CID 163994090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).