3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde

C50H39NO2 — CID 173476763

About 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde

3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde (PubChem CID 173476763) has the molecular formula C50H39NO2 and a molecular weight of 685.87 g/mol. Its IUPAC name is 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
• PubChem CID: 173476763
• Molecular Formula: C50H39NO2
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.30
• IUPAC Name: 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(/C=C\C(=O)c4cc5ccccc5cc4C=O)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
• InChI: InChI=1S/C50H39NO2/c1-49(2)44-15-9-7-13-39(44)41-24-22-37(29-46(41)49)51(38-23-25-42-40-14-8-10-16-45(40)50(3,4)47(42)30-38)36-20-17-32(18-21-36)19-26-48(53)43-28-34-12-6-5-11-33(34)27-35(43)31-52/h5-31H,1-4H3/b26-19-
• InChIKey: AWNZYTFXBXZHLM-XHPQRKPJSA-N
• XLogP: 12.63
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?

The IUPAC name of 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde (CID 173476763) is 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde.

What is the SMILES notation for 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?

The canonical SMILES for 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde is CC1(C)c2ccccc2-c2ccc(N(c3ccc(/C=C\C(=O)c4cc5ccccc5cc4C=O)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.

What is the InChIKey of 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?

The InChIKey is AWNZYTFXBXZHLM-XHPQRKPJSA-N. The full InChI is InChI=1S/C50H39NO2/c1-49(2)44-15-9-7-13-39(44)41-24-22-37(29-46(41)49)51(38-23-25-42-40-14-8-10-16-45(40)50(3,4)47(42)30-38)36-20-17-32(18-21-36)19-26-48(53)43-28-34-12-6-5-11-33(34)27-35(43)31-52/h5-31H,1-4H3/b26-19-.

What are the key properties of 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?

3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde has a molecular weight of 685.87 g/mol, XLogP of 12.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 173476763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).