1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine

C60H44N4 — CID 66838050

About 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine

1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine (PubChem CID 66838050) has the molecular formula C60H44N4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine
• PubChem CID: 66838050
• Molecular Formula: C60H44N4
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.36
• IUPAC Name: 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)cc(N(c4ccccc4)c4cccc5ccccc45)c3)cc21
• InChI: InChI=1S/C60H44N4/c1-60(2)54-27-13-11-25-50(54)51-33-32-46(40-55(51)60)62(44-20-5-3-6-21-44)47-36-43(42-31-34-58-53(38-42)52-26-12-14-28-57(52)64(58)59-30-15-16-35-61-59)37-48(39-47)63(45-22-7-4-8-23-45)56-29-17-19-41-18-9-10-24-49(41)56/h3-40H,1-2H3
• InChIKey: AFZIQATULIZPSC-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine (CID 66838050) is 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)cc(N(c4ccccc4)c4cccc5ccccc45)c3)cc21.

What is the InChIKey of 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine?

The InChIKey is AFZIQATULIZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4/c1-60(2)54-27-13-11-25-50(54)51-33-32-46(40-55(51)60)62(44-20-5-3-6-21-44)47-36-43(42-31-34-58-53(38-42)52-26-12-14-28-57(52)64(58)59-30-15-16-35-61-59)37-48(39-47)63(45-22-7-4-8-23-45)56-29-17-19-41-18-9-10-24-49(41)56/h3-40H,1-2H3.

What are the key properties of 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine?

1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine has a molecular weight of 821.04 g/mol, XLogP of 16.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-1-N,3-N-diphenyl-5-(9-pyridin-2-ylcarbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 66838050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).