2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol

C67H66N2O3 — CID 144659096

About 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol

2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol (PubChem CID 144659096) has the molecular formula C67H66N2O3 and a molecular weight of 947.28 g/mol. Its IUPAC name is 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol.

Molecular Properties

• Compound Name: 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol
• PubChem CID: 144659096
• Molecular Formula: C67H66N2O3
• Molecular Weight: 947.28 g/mol
• Exact Mass: 946.51
• IUPAC Name: 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol
• SMILES: C=C(/C=C(\C1=CCCC=C1C)N(C1CC=CC=C1C)C1C=CC=C2c3cccc(C(C)(C)C)c3OC21)c1cc(N(c2ccccc2C)c2cccc3c2oc2c(C(C)(C)C)cccc23)c2ccccc2c1O
• InChI: InChI=1S/C67H66N2O3/c1-41-23-11-14-26-45(41)59(68(55-35-17-12-24-42(55)2)57-37-21-31-50-48-29-19-33-53(66(5,6)7)62(48)71-64(50)57)39-44(4)52-40-60(46-27-15-16-28-47(46)61(52)70)69(56-36-18-13-25-43(56)3)58-38-22-32-51-49-30-20-34-54(67(8,9)10)63(49)72-65(51)58/h12-13,15-34,36-40,55,57,64,70H,4,11,14,35H2,1-3,5-10H3/b59-39+
• InChIKey: YZBROJFTCSQJIN-UDUORYBASA-N
• XLogP: 17.74
• TPSA: 49.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.28
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol?

The IUPAC name of 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol (CID 144659096) is 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol.

What is the SMILES notation for 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol?

The canonical SMILES for 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol is C=C(/C=C(\C1=CCCC=C1C)N(C1CC=CC=C1C)C1C=CC=C2c3cccc(C(C)(C)C)c3OC21)c1cc(N(c2ccccc2C)c2cccc3c2oc2c(C(C)(C)C)cccc23)c2ccccc2c1O.

What is the InChIKey of 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol?

The InChIKey is YZBROJFTCSQJIN-UDUORYBASA-N. The full InChI is InChI=1S/C67H66N2O3/c1-41-23-11-14-26-45(41)59(68(55-35-17-12-24-42(55)2)57-37-21-31-50-48-29-19-33-53(66(5,6)7)62(48)71-64(50)57)39-44(4)52-40-60(46-27-15-16-28-47(46)61(52)70)69(56-36-18-13-25-43(56)3)58-38-22-32-51-49-30-20-34-54(67(8,9)10)63(49)72-65(51)58/h12-13,15-34,36-40,55,57,64,70H,4,11,14,35H2,1-3,5-10H3/b59-39+.

What are the key properties of 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol?

2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol has a molecular weight of 947.28 g/mol, XLogP of 17.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-4-[(6-tert-butyl-4,4a-dihydrodibenzofuran-4-yl)-(2-methylcyclohexa-2,4-dien-1-yl)amino]-4-(6-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-4-(N-(6-tert-butyldibenzofuran-4-yl)-2-methylanilino)naphthalen-1-ol is sourced from PubChem (CID 144659096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).