4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole

C46H30N2 — CID 130242198

IUPAC4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole
SMILESCc1cccc2c1nc(-c1ccccc1)n2-c1ccc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c2ccccc12
InChIInChI=1S/C46H30N2/c1-29-14-13-25-43-45(29)47-46(30-15-3-2-4-16-30)48(43)42-27-26-36(32-18-7-10-22-37(32)42)40-28-41-34-20-6-5-17-31(34)33-19-8-11-23-38(33)44(41)39-24-12-9-21-35(39)40/h2-28H,1H3
InChIKeySAEQVMXPTWOZOM-UHFFFAOYSA-N
MW610.76 g/mol
LogP12.43
Rot. Bonds3

About 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole

4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole (PubChem CID 130242198) has the molecular formula C46H30N2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole
PubChem CID130242198
Molecular FormulaC46H30N2
Molecular Weight610.76 g/mol
Exact Mass610.24
IUPAC Name4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole
SMILESCc1cccc2c1nc(-c1ccccc1)n2-c1ccc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c2ccccc12
InChIInChI=1S/C46H30N2/c1-29-14-13-25-43-45(29)47-46(30-15-3-2-4-16-30)48(43)42-27-26-36(32-18-7-10-22-37(32)42)40-28-41-34-20-6-5-17-31(34)33-19-8-11-23-38(33)44(41)39-24-12-9-21-35(39)40/h2-28H,1H3
InChIKeySAEQVMXPTWOZOM-UHFFFAOYSA-N
XLogP12.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole?
The IUPAC name of 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole (CID 130242198) is 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole.
What is the SMILES notation for 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole?
The canonical SMILES for 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole is Cc1cccc2c1nc(-c1ccccc1)n2-c1ccc(-c2cc3c4ccccc4c4ccccc4c3c3ccccc23)c2ccccc12.
What is the InChIKey of 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole?
The InChIKey is SAEQVMXPTWOZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2/c1-29-14-13-25-43-45(29)47-46(30-15-3-2-4-16-30)48(43)42-27-26-36(32-18-7-10-22-37(32)42)40-28-41-34-20-6-5-17-31(34)33-19-8-11-23-38(33)44(41)39-24-12-9-21-35(39)40/h2-28H,1H3.
What are the key properties of 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole?
4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole has a molecular weight of 610.76 g/mol, XLogP of 12.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-1-yl]-2-phenylbenzimidazole is sourced from PubChem (CID 130242198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).