[(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium

C40H28N3O+ — CID 163458235

IUPAC[(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium
SMILES[H]/N=C(/C=C\C(=[NH2+])c1cccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccccc32)n1)c1ccccc1
InChIInChI=1S/C40H27N3O/c41-34(26-11-2-1-3-12-26)23-24-35(42)37-19-10-18-36(43-37)27-21-22-33-39(25-27)44-38-20-9-8-17-32(38)40(33)30-15-6-4-13-28(30)29-14-5-7-16-31(29)40/h1-25,41-42H/p+1/b24-23-,41-34-,42-35?
InChIKeyBMIFADSAJBIRSF-ARFJGXONSA-O
MW566.68 g/mol
LogP7.39
Rot. Bonds5

About [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium

[(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium (PubChem CID 163458235) has the molecular formula C40H28N3O+ and a molecular weight of 566.68 g/mol. Its IUPAC name is [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium
PubChem CID163458235
Molecular FormulaC40H28N3O+
Molecular Weight566.68 g/mol
Exact Mass566.22
IUPAC Name[(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium
SMILES[H]/N=C(/C=C\C(=[NH2+])c1cccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccccc32)n1)c1ccccc1
InChIInChI=1S/C40H27N3O/c41-34(26-11-2-1-3-12-26)23-24-35(42)37-19-10-18-36(43-37)27-21-22-33-39(25-27)44-38-20-9-8-17-32(38)40(33)30-15-6-4-13-28(30)29-14-5-7-16-31(29)40/h1-25,41-42H/p+1/b24-23-,41-34-,42-35?
InChIKeyBMIFADSAJBIRSF-ARFJGXONSA-O
XLogP7.39
TPSA71.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-imino-1-phenyl-4-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)but-2-en-1-amine
CID 155443498
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
4-phenyl-6-(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389218
4-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190
4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389240
4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389326
4,6-bis(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(2-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 157164289
4-phenyl-6-(2-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidine
CID 137388581
4-phenyl-6-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389330
4-phenyl-6-pyridin-2-yl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 130380006
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium?
The IUPAC name of [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium (CID 163458235) is [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium.
What is the SMILES notation for [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium?
The canonical SMILES for [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium is [H]/N=C(/C=C\C(=[NH2+])c1cccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccccc32)n1)c1ccccc1.
What is the InChIKey of [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium?
The InChIKey is BMIFADSAJBIRSF-ARFJGXONSA-O. The full InChI is InChI=1S/C40H27N3O/c41-34(26-11-2-1-3-12-26)23-24-35(42)37-19-10-18-36(43-37)27-21-22-33-39(25-27)44-38-20-9-8-17-32(38)40(33)30-15-6-4-13-28(30)29-14-5-7-16-31(29)40/h1-25,41-42H/p+1/b24-23-,41-34-,42-35?.
What are the key properties of [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium?
[(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium has a molecular weight of 566.68 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-imino-4-phenyl-1-(6-spiro[fluorene-9,9'-xanthene]-3'-yl-2-pyridinyl)but-2-enylidene]azanium is sourced from PubChem (CID 163458235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).