5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine

C121H92N4 — CID 121361265

About 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine

5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 121361265) has the molecular formula C121H92N4 and a molecular weight of 1602.09 g/mol. Its IUPAC name is 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
• PubChem CID: 121361265
• Molecular Formula: C121H92N4
• Molecular Weight: 1602.09 g/mol
• Exact Mass: 1600.73
• IUPAC Name: 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5c(-c6cc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)c6)cccc54)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)ccc21
• InChI: InChI=1S/C121H92N4/c1-117(2)106-54-30-24-46-96(106)102-73-83(62-66-107(102)117)122(79-35-13-9-14-36-79)87-67-77(68-88(71-87)123(80-37-15-10-16-38-80)84-59-63-97-93-43-21-27-51-103(93)118(3,4)112(97)74-84)91-49-33-57-110-115(91)100-47-25-31-55-108(100)121(110)109-56-32-26-48-101(109)116-92(50-34-58-111(116)121)78-69-89(124(81-39-17-11-18-40-81)85-60-64-98-94-44-22-28-52-104(94)119(5,6)113(98)75-85)72-90(70-78)125(82-41-19-12-20-42-82)86-61-65-99-95-45-23-29-53-105(95)120(7,8)114(99)76-86/h9-76H,1-8H3
• InChIKey: FEHAWKXVHOWFJW-UHFFFAOYSA-N
• XLogP: 32.47
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1602.09
LogP ≤ 5	32.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 121361265) is 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5c(-c6cc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc(N(c7ccccc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)c6)cccc54)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)ccc21.

What is the InChIKey of 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The InChIKey is FEHAWKXVHOWFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H92N4/c1-117(2)106-54-30-24-46-96(106)102-73-83(62-66-107(102)117)122(79-35-13-9-14-36-79)87-67-77(68-88(71-87)123(80-37-15-10-16-38-80)84-59-63-97-93-43-21-27-51-103(93)118(3,4)112(97)74-84)91-49-33-57-110-115(91)100-47-25-31-55-108(100)121(110)109-56-32-26-48-101(109)116-92(50-34-58-111(116)121)78-69-89(124(81-39-17-11-18-40-81)85-60-64-98-94-44-22-28-52-104(94)119(5,6)113(98)75-85)72-90(70-78)125(82-41-19-12-20-42-82)86-61-65-99-95-45-23-29-53-105(95)120(7,8)114(99)76-86/h9-76H,1-8H3.

What are the key properties of 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 1602.09 g/mol, XLogP of 32.47, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4'-[3,5-bis(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 121361265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).