3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine

C80H59N3S — CID 118485801

About 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine

3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine (PubChem CID 118485801) has the molecular formula C80H59N3S and a molecular weight of 1094.44 g/mol. Its IUPAC name is 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine
• PubChem CID: 118485801
• Molecular Formula: C80H59N3S
• Molecular Weight: 1094.44 g/mol
• Exact Mass: 1093.44
• IUPAC Name: 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3cc(-c4ccc5c6c7sc8ccccc8c7ccc6n(-c6ccccc6)c5c4)cc(N(C4=CC5C(C=C4)c4ccccc4C5(C)C)c4cccc5ccccc45)c3)c3cccc4ccccc34)cc21
• InChI: InChI=1S/C80H59N3S/c1-79(2)68-31-15-12-28-61(68)63-40-37-55(48-70(63)79)81(72-33-18-22-50-20-8-10-26-59(50)72)57-44-53(52-36-39-67-75(46-52)83(54-24-6-5-7-25-54)74-43-42-66-65-30-14-17-35-76(65)84-78(66)77(67)74)45-58(47-57)82(73-34-19-23-51-21-9-11-27-60(51)73)56-38-41-64-62-29-13-16-32-69(62)80(3,4)71(64)49-56/h5-49,63,70H,1-4H3
• InChIKey: QPJFOAOINURIGK-UHFFFAOYSA-N
• XLogP: 22.18
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.44
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine (CID 118485801) is 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cc(-c4ccc5c6c7sc8ccccc8c7ccc6n(-c6ccccc6)c5c4)cc(N(C4=CC5C(C=C4)c4ccccc4C5(C)C)c4cccc5ccccc45)c3)c3cccc4ccccc34)cc21.

What is the InChIKey of 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine?

The InChIKey is QPJFOAOINURIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H59N3S/c1-79(2)68-31-15-12-28-61(68)63-40-37-55(48-70(63)79)81(72-33-18-22-50-20-8-10-26-59(50)72)57-44-53(52-36-39-67-75(46-52)83(54-24-6-5-7-25-54)74-43-42-66-65-30-14-17-35-76(65)84-78(66)77(67)74)45-58(47-57)82(73-34-19-23-51-21-9-11-27-60(51)73)56-38-41-64-62-29-13-16-32-69(62)80(3,4)71(64)49-56/h5-49,63,70H,1-4H3.

What are the key properties of 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine?

3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine has a molecular weight of 1094.44 g/mol, XLogP of 22.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-1-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-dinaphthalen-1-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 118485801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).