2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C49H40N6O2 — CID 126736293

IUPAC2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESC/C=C\C(=C/C=C/N1c2ccccc2N(CC)c2ccccc21)c1nc2cc3oc(-c4ccc(N5c6ccccc6N(CC)c6ccccc65)cc4)nc3cc2o1
InChIInChI=1S/C49H40N6O2/c1-4-16-33(17-15-30-54-40-20-9-7-18-38(40)52(5-2)39-19-8-10-21-41(39)54)48-50-36-31-47-37(32-46(36)56-48)51-49(57-47)34-26-28-35(29-27-34)55-44-24-13-11-22-42(44)53(6-3)43-23-12-14-25-45(43)55/h4,7-32H,5-6H2,1-3H3/b16-4-,30-15+,33-17+
InChIKeySHFAROYVJFKVDG-IKPBAFGXSA-N
MW744.90 g/mol
LogP13.36
Rot. Bonds8

About 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole

2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 126736293) has the molecular formula C49H40N6O2 and a molecular weight of 744.90 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID126736293
Molecular FormulaC49H40N6O2
Molecular Weight744.90 g/mol
Exact Mass744.32
IUPAC Name2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESC/C=C\C(=C/C=C/N1c2ccccc2N(CC)c2ccccc21)c1nc2cc3oc(-c4ccc(N5c6ccccc6N(CC)c6ccccc65)cc4)nc3cc2o1
InChIInChI=1S/C49H40N6O2/c1-4-16-33(17-15-30-54-40-20-9-7-18-38(40)52(5-2)39-19-8-10-21-41(39)54)48-50-36-31-47-37(32-46(36)56-48)51-49(57-47)34-26-28-35(29-27-34)55-44-24-13-11-22-42(44)53(6-3)43-23-12-14-25-45(43)55/h4,7-32H,5-6H2,1-3H3/b16-4-,30-15+,33-17+
InChIKeySHFAROYVJFKVDG-IKPBAFGXSA-N
XLogP13.36
TPSA65.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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3,5-bis[4-(10-ethylphenazin-5-yl)phenyl]-1,2,4-oxadiazole
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2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
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10-[4-(6-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenoxazine
CID 177272837
2-hexa-2,4-dien-3-yl-1,3-benzoxazol-6-ol
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2-(4-carbazol-9-ylphenyl)-5-phenyl-[1,3]oxazolo[4,5-b]phenoxazine
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4-(6-phenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazol-2-yl)phenol
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2-[4-(1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl)phenyl]-6-isocyano-1,3-benzoxazole
CID 159600381
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 126736293) is 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole is C/C=C\C(=C/C=C/N1c2ccccc2N(CC)c2ccccc21)c1nc2cc3oc(-c4ccc(N5c6ccccc6N(CC)c6ccccc65)cc4)nc3cc2o1.
What is the InChIKey of 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is SHFAROYVJFKVDG-IKPBAFGXSA-N. The full InChI is InChI=1S/C49H40N6O2/c1-4-16-33(17-15-30-54-40-20-9-7-18-38(40)52(5-2)39-19-8-10-21-41(39)54)48-50-36-31-47-37(32-46(36)56-48)51-49(57-47)34-26-28-35(29-27-34)55-44-24-13-11-22-42(44)53(6-3)43-23-12-14-25-45(43)55/h4,7-32H,5-6H2,1-3H3/b16-4-,30-15+,33-17+.
What are the key properties of 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 744.90 g/mol, XLogP of 13.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-1-(10-ethylphenazin-5-yl)hepta-1,3,5-trien-4-yl]-6-[4-(10-ethylphenazin-5-yl)phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 126736293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).