3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde

C48H39NO2 — CID 173472404

About 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde

3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde (PubChem CID 173472404) has the molecular formula C48H39NO2 and a molecular weight of 661.85 g/mol. Its IUPAC name is 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde
• PubChem CID: 173472404
• Molecular Formula: C48H39NO2
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.30
• IUPAC Name: 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde
• SMILES: CC(C)(C)c1ccc2cc(N(c3ccc4c(c3)CCC(/C=C/C(=O)c3cc5ccccc5cc3C=O)=C4)c3cccc4ccccc34)ccc2c1
• InChI: InChI=1S/C48H39NO2/c1-48(2,3)41-21-18-39-29-43(23-20-37(39)27-41)49(46-14-8-12-33-9-6-7-13-44(33)46)42-22-19-36-25-32(15-17-38(36)28-42)16-24-47(51)45-30-35-11-5-4-10-34(35)26-40(45)31-50/h4-14,16,18-31H,15,17H2,1-3H3/b24-16+
• InChIKey: VFLKQKSLDPNBPV-LFVJCYFKSA-N
• XLogP: 12.49
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	12.49
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-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?

The IUPAC name of 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde (CID 173472404) is 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde.

What is the SMILES notation for 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?

The canonical SMILES for 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde is CC(C)(C)c1ccc2cc(N(c3ccc4c(c3)CCC(/C=C/C(=O)c3cc5ccccc5cc3C=O)=C4)c3cccc4ccccc34)ccc2c1.

What is the InChIKey of 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?

The InChIKey is VFLKQKSLDPNBPV-LFVJCYFKSA-N. The full InChI is InChI=1S/C48H39NO2/c1-48(2,3)41-21-18-39-29-43(23-20-37(39)27-41)49(46-14-8-12-33-9-6-7-13-44(33)46)42-22-19-36-25-32(15-17-38(36)28-42)16-24-47(51)45-30-35-11-5-4-10-34(35)26-40(45)31-50/h4-14,16,18-31H,15,17H2,1-3H3/b24-16+.

What are the key properties of 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?

3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde has a molecular weight of 661.85 g/mol, XLogP of 12.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 173472404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).