1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole

C45H34N2 — CID 167270471

IUPAC1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole
SMILESC=C/C=C\c1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(-n5c(C)nc6ccccc65)cc4)c4ccccc34)cc2)ccc1C
InChIInChI=1S/C45H34N2/c1-4-5-12-35-29-36(20-19-30(35)2)32-21-23-33(24-22-32)44-38-13-6-8-15-40(38)45(41-16-9-7-14-39(41)44)34-25-27-37(28-26-34)47-31(3)46-42-17-10-11-18-43(42)47/h4-29H,1H2,2-3H3/b12-5-
InChIKeyKBSNZGFTAAQOIM-XGICHPGQSA-N
MW602.78 g/mol
LogP12.15
Rot. Bonds6

About 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole

1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole (PubChem CID 167270471) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole
PubChem CID167270471
Molecular FormulaC45H34N2
Molecular Weight602.78 g/mol
Exact Mass602.27
IUPAC Name1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole
SMILESC=C/C=C\c1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(-n5c(C)nc6ccccc65)cc4)c4ccccc34)cc2)ccc1C
InChIInChI=1S/C45H34N2/c1-4-5-12-35-29-36(20-19-30(35)2)32-21-23-33(24-22-32)44-38-13-6-8-15-40(38)45(41-16-9-7-14-39(41)44)34-25-27-37(28-26-34)47-31(3)46-42-17-10-11-18-43(42)47/h4-29H,1H2,2-3H3/b12-5-
InChIKeyKBSNZGFTAAQOIM-XGICHPGQSA-N
XLogP12.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 512.15
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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Related Compounds

2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
2-methyl-1-[4-(10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 139519819
1-[4-[10-(2,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 139519792
2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 58898396
2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole
CID 146375104
5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole
CID 154597983
2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070279
2-methyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 134487962
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071527
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole?
The IUPAC name of 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole (CID 167270471) is 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole is C=C/C=C\c1cc(-c2ccc(-c3c4ccccc4c(-c4ccc(-n5c(C)nc6ccccc65)cc4)c4ccccc34)cc2)ccc1C.
What is the InChIKey of 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole?
The InChIKey is KBSNZGFTAAQOIM-XGICHPGQSA-N. The full InChI is InChI=1S/C45H34N2/c1-4-5-12-35-29-36(20-19-30(35)2)32-21-23-33(24-22-32)44-38-13-6-8-15-40(38)45(41-16-9-7-14-39(41)44)34-25-27-37(28-26-34)47-31(3)46-42-17-10-11-18-43(42)47/h4-29H,1H2,2-3H3/b12-5-.
What are the key properties of 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole?
1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole has a molecular weight of 602.78 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 167270471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).