9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine

C73H51N3 — CID 101142979

About 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine

9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine (PubChem CID 101142979) has the molecular formula C73H51N3 and a molecular weight of 970.23 g/mol. Its IUPAC name is 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine
• PubChem CID: 101142979
• Molecular Formula: C73H51N3
• Molecular Weight: 970.23 g/mol
• Exact Mass: 969.41
• IUPAC Name: 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine
• SMILES: CCC1(CC)c2ccccc2-c2ccc(-n3c4ccc(N(c5ccccc5)c5ccc6ccc7cccc8ccc5c6c78)cc4c4cc(N(c5ccccc5)c5ccc6ccc7cccc8ccc5c6c78)ccc43)cc21
• InChI: InChI=1S/C73H51N3/c1-3-73(4-2)63-24-12-11-23-57(63)58-38-33-56(45-64(58)73)76-67-41-34-54(74(52-19-7-5-8-20-52)65-39-31-50-27-25-46-15-13-17-48-29-36-59(65)71(50)69(46)48)43-61(67)62-44-55(35-42-68(62)76)75(53-21-9-6-10-22-53)66-40-32-51-28-26-47-16-14-18-49-30-37-60(66)72(51)70(47)49/h5-45H,3-4H2,1-2H3
• InChIKey: MJTNVIITJKRPKI-UHFFFAOYSA-N
• XLogP: 20.60
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.23
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine?

The IUPAC name of 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine (CID 101142979) is 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine.

What is the SMILES notation for 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine?

The canonical SMILES for 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine is CCC1(CC)c2ccccc2-c2ccc(-n3c4ccc(N(c5ccccc5)c5ccc6ccc7cccc8ccc5c6c78)cc4c4cc(N(c5ccccc5)c5ccc6ccc7cccc8ccc5c6c78)ccc43)cc21.

What is the InChIKey of 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine?

The InChIKey is MJTNVIITJKRPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H51N3/c1-3-73(4-2)63-24-12-11-23-57(63)58-38-33-56(45-64(58)73)76-67-41-34-54(74(52-19-7-5-8-20-52)65-39-31-50-27-25-46-15-13-17-48-29-36-59(65)71(50)69(46)48)43-61(67)62-44-55(35-42-68(62)76)75(53-21-9-6-10-22-53)66-40-32-51-28-26-47-16-14-18-49-30-37-60(66)72(51)70(47)49/h5-45H,3-4H2,1-2H3.

What are the key properties of 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine?

9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine has a molecular weight of 970.23 g/mol, XLogP of 20.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-diethylfluoren-2-yl)-3-N,6-N-diphenyl-3-N,6-N-di(pyren-1-yl)carbazole-3,6-diamine is sourced from PubChem (CID 101142979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).