2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine

C48H36N2OS — CID 88569173

IUPAC2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine
SMILESC=C/C=C\C=C(/Cc1ccc2sc3ccc(-c4ccc5c(c4)C(=C)/C=C(c4ccccc4-c4ccccn4)\C=C/CO5)cc3c2c1)c1ccccn1
InChIInChI=1S/C48H36N2OS/c1-3-4-5-13-38(44-17-8-10-25-49-44)29-34-19-23-47-42(30-34)43-32-36(21-24-48(43)52-47)35-20-22-46-41(31-35)33(2)28-37(14-12-27-51-46)39-15-6-7-16-40(39)45-18-9-11-26-50-45/h3-26,28,30-32H,1-2,27,29H2/b5-4-,14-12-,37-28+,38-13+
InChIKeyGGSYBBIMTQFVQB-HWUBYSADSA-N
MW688.90 g/mol
LogP12.59
Rot. Bonds8

About 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine

2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine (PubChem CID 88569173) has the molecular formula C48H36N2OS and a molecular weight of 688.90 g/mol. Its IUPAC name is 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine
PubChem CID88569173
Molecular FormulaC48H36N2OS
Molecular Weight688.90 g/mol
Exact Mass688.25
IUPAC Name2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine
SMILESC=C/C=C\C=C(/Cc1ccc2sc3ccc(-c4ccc5c(c4)C(=C)/C=C(c4ccccc4-c4ccccn4)\C=C/CO5)cc3c2c1)c1ccccn1
InChIInChI=1S/C48H36N2OS/c1-3-4-5-13-38(44-17-8-10-25-49-44)29-34-19-23-47-42(30-34)43-32-36(21-24-48(43)52-47)35-20-22-46-41(31-35)33(2)28-37(14-12-27-51-46)39-15-6-7-16-40(39)45-18-9-11-26-50-45/h3-26,28,30-32H,1-2,27,29H2/b5-4-,14-12-,37-28+,38-13+
InChIKeyGGSYBBIMTQFVQB-HWUBYSADSA-N
XLogP12.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine?
The IUPAC name of 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine (CID 88569173) is 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine.
What is the SMILES notation for 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine?
The canonical SMILES for 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine is C=C/C=C\C=C(/Cc1ccc2sc3ccc(-c4ccc5c(c4)C(=C)/C=C(c4ccccc4-c4ccccn4)\C=C/CO5)cc3c2c1)c1ccccn1.
What is the InChIKey of 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine?
The InChIKey is GGSYBBIMTQFVQB-HWUBYSADSA-N. The full InChI is InChI=1S/C48H36N2OS/c1-3-4-5-13-38(44-17-8-10-25-49-44)29-34-19-23-47-42(30-34)43-32-36(21-24-48(43)52-47)35-20-22-46-41(31-35)33(2)28-37(14-12-27-51-46)39-15-6-7-16-40(39)45-18-9-11-26-50-45/h3-26,28,30-32H,1-2,27,29H2/b5-4-,14-12-,37-28+,38-13+.
What are the key properties of 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine?
2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine has a molecular weight of 688.90 g/mol, XLogP of 12.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine is sourced from PubChem (CID 88569173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).