2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole

C44H32N2 — CID 123428890

IUPAC2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole
SMILESC=CC(=CC=C(C)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12)c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C44H32N2/c1-3-31(44-45-40-23-13-14-24-41(40)46(44)35-17-5-4-6-18-35)26-25-30(2)42-36-19-9-11-21-38(36)43(39-22-12-10-20-37(39)42)34-28-27-32-15-7-8-16-33(32)29-34/h3-29H,1H2,2H3
InChIKeyYXZHQARQUMSEOT-UHFFFAOYSA-N
MW588.75 g/mol
LogP11.82
Rot. Bonds6

About 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole

2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole (PubChem CID 123428890) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole
PubChem CID123428890
Molecular FormulaC44H32N2
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole
SMILESC=CC(=CC=C(C)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12)c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C44H32N2/c1-3-31(44-45-40-23-13-14-24-41(40)46(44)35-17-5-4-6-18-35)26-25-30(2)42-36-19-9-11-21-38(36)43(39-22-12-10-20-37(39)42)34-28-27-32-15-7-8-16-33(32)29-34/h3-29H,1H2,2H3
InChIKeyYXZHQARQUMSEOT-UHFFFAOYSA-N
XLogP11.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole?
The IUPAC name of 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole (CID 123428890) is 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole is C=CC(=CC=C(C)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12)c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole?
The InChIKey is YXZHQARQUMSEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2/c1-3-31(44-45-40-23-13-14-24-41(40)46(44)35-17-5-4-6-18-35)26-25-30(2)42-36-19-9-11-21-38(36)43(39-22-12-10-20-37(39)42)34-28-27-32-15-7-8-16-33(32)29-34/h3-29H,1H2,2H3.
What are the key properties of 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole?
2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole has a molecular weight of 588.75 g/mol, XLogP of 11.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(10-naphthalen-2-ylanthracen-9-yl)hepta-1,3,5-trien-3-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 123428890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).