4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol

C43H30O5 — CID 170278920

About 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol

4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol (PubChem CID 170278920) has the molecular formula C43H30O5 and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol.

Molecular Properties

• Compound Name: 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol
• PubChem CID: 170278920
• Molecular Formula: C43H30O5
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.21
• IUPAC Name: 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol
• SMILES: C=C(c1ccc2oc3cc4ccccc4cc3c2c1)c1ccccc1/C(=C1/C=CC=CC1)c1c(O)c(O)c(O)c(-c2ccccc2)c1O
• InChI: InChI=1S/C43H30O5/c1-25(28-20-21-35-33(22-28)34-23-29-16-8-9-17-30(29)24-36(34)48-35)31-18-10-11-19-32(31)37(26-12-4-2-5-13-26)39-40(44)38(27-14-6-3-7-15-27)41(45)43(47)42(39)46/h2-12,14-24,44-47H,1,13H2/b37-26+
• InChIKey: USBZNXVUPDQZNW-AVLPFNLUSA-N
• XLogP: 10.61
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol?

The IUPAC name of 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol (CID 170278920) is 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol.

What is the SMILES notation for 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol?

The canonical SMILES for 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol is C=C(c1ccc2oc3cc4ccccc4cc3c2c1)c1ccccc1/C(=C1/C=CC=CC1)c1c(O)c(O)c(O)c(-c2ccccc2)c1O.

What is the InChIKey of 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol?

The InChIKey is USBZNXVUPDQZNW-AVLPFNLUSA-N. The full InChI is InChI=1S/C43H30O5/c1-25(28-20-21-35-33(22-28)34-23-29-16-8-9-17-30(29)24-36(34)48-35)31-18-10-11-19-32(31)37(26-12-4-2-5-13-26)39-40(44)38(27-14-6-3-7-15-27)41(45)43(47)42(39)46/h2-12,14-24,44-47H,1,13H2/b37-26+.

What are the key properties of 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol?

4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol has a molecular weight of 626.71 g/mol, XLogP of 10.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol is sourced from PubChem (CID 170278920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).