4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]

C50H32N2 — CID 142607112

IUPAC4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]
SMILESC=CC1=C(C=C)C2(c3ccccc3-n3c2nc2ccccc23)c2cccc(-c3cccc(-c4cccc5c4ccc4cc6ccccc6cc45)c3)c21
InChIInChI=1S/C50H32N2/c1-3-36-42(4-2)50(43-21-7-9-24-46(43)52-47-25-10-8-23-45(47)51-49(50)52)44-22-13-19-38(48(36)44)34-17-11-16-33(29-34)37-18-12-20-39-40(37)27-26-35-28-31-14-5-6-15-32(31)30-41(35)39/h3-30H,1-2H2
InChIKeyOFBJFHHQPDTMRA-UHFFFAOYSA-N
MW660.82 g/mol
LogP12.61
Rot. Bonds4

About 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]

4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] (PubChem CID 142607112) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole].

Molecular Properties

Compound Name4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]
PubChem CID142607112
Molecular FormulaC50H32N2
Molecular Weight660.82 g/mol
Exact Mass660.26
IUPAC Name4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]
SMILESC=CC1=C(C=C)C2(c3ccccc3-n3c2nc2ccccc23)c2cccc(-c3cccc(-c4cccc5c4ccc4cc6ccccc6cc45)c3)c21
InChIInChI=1S/C50H32N2/c1-3-36-42(4-2)50(43-21-7-9-24-46(43)52-47-25-10-8-23-45(47)51-49(50)52)44-22-13-19-38(48(36)44)34-17-11-16-33(29-34)37-18-12-20-39-40(37)27-26-35-28-31-14-5-6-15-32(31)30-41(35)39/h3-30H,1-2H2
InChIKeyOFBJFHHQPDTMRA-UHFFFAOYSA-N
XLogP12.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
The IUPAC name of 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] (CID 142607112) is 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole].
What is the SMILES notation for 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
The canonical SMILES for 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] is C=CC1=C(C=C)C2(c3ccccc3-n3c2nc2ccccc23)c2cccc(-c3cccc(-c4cccc5c4ccc4cc6ccccc6cc45)c3)c21.
What is the InChIKey of 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
The InChIKey is OFBJFHHQPDTMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-3-36-42(4-2)50(43-21-7-9-24-46(43)52-47-25-10-8-23-45(47)51-49(50)52)44-22-13-19-38(48(36)44)34-17-11-16-33(29-34)37-18-12-20-39-40(37)27-26-35-28-31-14-5-6-15-32(31)30-41(35)39/h3-30H,1-2H2.
What are the key properties of 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] has a molecular weight of 660.82 g/mol, XLogP of 12.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] is sourced from PubChem (CID 142607112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).