1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole

C46H32N2 — CID 121431101

IUPAC1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole
SMILESCC1(C)c2c(ccc3cc(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C46H32N2/c1-46(2)43-34-26-22-31(28-32(34)23-27-39(43)42-37-16-8-6-14-35(37)36-15-7-9-17-38(36)44(42)46)29-20-24-33(25-21-29)48-41-19-11-10-18-40(41)47-45(48)30-12-4-3-5-13-30/h3-28H,1-2H3
InChIKeyVEPDWWUBSWLSAP-UHFFFAOYSA-N
MW612.78 g/mol
LogP12.13
Rot. Bonds3

About 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole

1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole (PubChem CID 121431101) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole
PubChem CID121431101
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC Name1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole
SMILESCC1(C)c2c(ccc3cc(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C46H32N2/c1-46(2)43-34-26-22-31(28-32(34)23-27-39(43)42-37-16-8-6-14-35(37)36-15-7-9-17-38(36)44(42)46)29-20-24-33(25-21-29)48-41-19-11-10-18-40(41)47-45(48)30-12-4-3-5-13-30/h3-28H,1-2H3
InChIKeyVEPDWWUBSWLSAP-UHFFFAOYSA-N
XLogP12.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole with MolForge

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Related Compounds

1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-propylbenzimidazole
CID 121431106
2-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-1-phenylbenzimidazole
CID 121431147
1-phenyl-2-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzimidazole
CID 140962713
5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-1,2-diphenylbenzimidazole
CID 121431155
2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline
CID 121431142
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
1-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828941
1-[4-(7,7-dimethyl-9-naphthalen-2-ylbenzo[c]fluoren-5-yl)phenyl]-2-phenylbenzimidazole
CID 143828997
1-[4-[10-[3-[3-[5-[10-[4-(2-methylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]phenyl]-5-phenylphenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 139519929
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953721
3-[10-[4-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
CID 121431052
1-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 59412495

Frequently Asked Questions

What is the IUPAC name of 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole (CID 121431101) is 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole is CC1(C)c2c(ccc3cc(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)ccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole?
The InChIKey is VEPDWWUBSWLSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-46(2)43-34-26-22-31(28-32(34)23-27-39(43)42-37-16-8-6-14-35(37)36-15-7-9-17-38(36)44(42)46)29-20-24-33(25-21-29)48-41-19-11-10-18-40(41)47-45(48)30-12-4-3-5-13-30/h3-28H,1-2H3.
What are the key properties of 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole?
1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole has a molecular weight of 612.78 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 121431101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).