2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole

C74H54N4 — CID 134437182

IUPAC2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole
SMILESCc1cc2c(cc1C)N(c1ccc3c(ccc4ccccc43)c1)C(C1N(c3ccc4c(ccc5ccccc54)c3)c3cc(C)c(C)cc3N1c1ccc3c(ccc4ccccc43)c1)N2c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C74H54N4/c1-45-37-69-70(38-46(45)2)76(58-30-34-66-54(42-58)26-22-50-14-6-10-18-62(50)66)73(75(69)57-29-33-65-53(41-57)25-21-49-13-5-9-17-61(49)65)74-77(59-31-35-67-55(43-59)27-23-51-15-7-11-19-63(51)67)71-39-47(3)48(4)40-72(71)78(74)60-32-36-68-56(44-60)28-24-52-16-8-12-20-64(52)68/h5-44,73-74H,1-4H3
InChIKeyCXLWIVVVYVFTOI-UHFFFAOYSA-N
MW999.27 g/mol
LogP20.08
Rot. Bonds5

About 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole

2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole (PubChem CID 134437182) has the molecular formula C74H54N4 and a molecular weight of 999.27 g/mol. Its IUPAC name is 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole.

Molecular Properties

Compound Name2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole
PubChem CID134437182
Molecular FormulaC74H54N4
Molecular Weight999.27 g/mol
Exact Mass998.43
IUPAC Name2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole
SMILESCc1cc2c(cc1C)N(c1ccc3c(ccc4ccccc43)c1)C(C1N(c3ccc4c(ccc5ccccc54)c3)c3cc(C)c(C)cc3N1c1ccc3c(ccc4ccccc43)c1)N2c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C74H54N4/c1-45-37-69-70(38-46(45)2)76(58-30-34-66-54(42-58)26-22-50-14-6-10-18-62(50)66)73(75(69)57-29-33-65-53(41-57)25-21-49-13-5-9-17-61(49)65)74-77(59-31-35-67-55(43-59)27-23-51-15-7-11-19-63(51)67)71-39-47(3)48(4)40-72(71)78(74)60-32-36-68-56(44-60)28-24-52-16-8-12-20-64(52)68/h5-44,73-74H,1-4H3
InChIKeyCXLWIVVVYVFTOI-UHFFFAOYSA-N
XLogP20.08
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.27
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-carbazol-9-ylphenyl)-5-phenanthren-2-ylindolo[2,3-b]carbazole
CID 134168535
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
5-(3-carbazol-9-ylphenyl)-11-phenanthren-2-ylindolo[3,2-b]carbazole
CID 134168708
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
naphtho[1,2-b]phenanthrene
CID 5889
3,6-dinaphthalen-2-yl-9-phenanthren-2-ylcarbazole
CID 177074724
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
methane;1-methylphenanthrene
CID 175001905
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
chrysene;iron
CID 157379031
ethane;methane;phenanthrene
CID 144939263

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole?
The IUPAC name of 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole (CID 134437182) is 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole.
What is the SMILES notation for 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole?
The canonical SMILES for 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole is Cc1cc2c(cc1C)N(c1ccc3c(ccc4ccccc43)c1)C(C1N(c3ccc4c(ccc5ccccc54)c3)c3cc(C)c(C)cc3N1c1ccc3c(ccc4ccccc43)c1)N2c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole?
The InChIKey is CXLWIVVVYVFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N4/c1-45-37-69-70(38-46(45)2)76(58-30-34-66-54(42-58)26-22-50-14-6-10-18-62(50)66)73(75(69)57-29-33-65-53(41-57)25-21-49-13-5-9-17-61(49)65)74-77(59-31-35-67-55(43-59)27-23-51-15-7-11-19-63(51)67)71-39-47(3)48(4)40-72(71)78(74)60-32-36-68-56(44-60)28-24-52-16-8-12-20-64(52)68/h5-44,73-74H,1-4H3.
What are the key properties of 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole?
2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole has a molecular weight of 999.27 g/mol, XLogP of 20.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazol-2-yl]-5,6-dimethyl-1,3-di(phenanthren-2-yl)-2H-benzimidazole is sourced from PubChem (CID 134437182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).