2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole

C46H36N8 — CID 176871630

IUPAC2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole
SMILESCn1cncc1C(=C(c1cccc(N2CN(c3ccccc3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3ccccn3)c2c1)c1cncn1C
InChIInChI=1S/C46H36N8/c1-50-29-47-27-42(50)46(43-28-48-30-51(43)2)45(33-22-23-37-36-17-6-7-18-38(36)54(41(37)26-33)44-21-10-11-24-49-44)32-13-12-16-35(25-32)53-31-52(34-14-4-3-5-15-34)39-19-8-9-20-40(39)53/h3-30H,31H2,1-2H3
InChIKeyIJAYTXSBHWNIKX-UHFFFAOYSA-N
MW700.85 g/mol
LogP9.90
Rot. Bonds7

About 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole

2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole (PubChem CID 176871630) has the molecular formula C46H36N8 and a molecular weight of 700.85 g/mol. Its IUPAC name is 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole
PubChem CID176871630
Molecular FormulaC46H36N8
Molecular Weight700.85 g/mol
Exact Mass700.31
IUPAC Name2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole
SMILESCn1cncc1C(=C(c1cccc(N2CN(c3ccccc3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3ccccn3)c2c1)c1cncn1C
InChIInChI=1S/C46H36N8/c1-50-29-47-27-42(50)46(43-28-48-30-51(43)2)45(33-22-23-37-36-17-6-7-18-38(36)54(41(37)26-33)44-21-10-11-24-49-44)32-13-12-16-35(25-32)53-31-52(34-14-4-3-5-15-34)39-19-8-9-20-40(39)53/h3-30H,31H2,1-2H3
InChIKeyIJAYTXSBHWNIKX-UHFFFAOYSA-N
XLogP9.90
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(E)-1-(furan-3-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]-2-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]-1,3-oxazole
CID 176871690
6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole
CID 176871686
6-[3-[2,2-diphenyl-1-(9-pyridin-2-ylcarbazol-2-yl)ethenyl]phenyl]-4-phenyl-5H-imidazo[4,5-d][1,3]oxazole
CID 176871591
9-(4-tert-butyl-2-pyridinyl)-2-[2,2-diphenyl-1-[3-(1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)phenyl]ethenyl]carbazole
CID 176871554
dimethyl-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]-(9-pyridin-2-ylcarbazol-2-yl)-λ4-sulfane
CID 171434230
9-(1-methylpyrrolo[3,2-c]pyridin-6-yl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 162476216
8,8-dimethyl-14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616602
14-phenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diaza-8-germatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene-8,5'-benzo[b][1]benzogermole]
CID 155616684
2-[difluoro-[3-phenyl-5-(3-phenyl-2H-benzimidazol-1-yl)phenyl]methyl]-9-pyridin-2-ylcarbazole
CID 163629017
2-[3-(9-pyridin-2-ylcarbazol-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]phenol
CID 140679502
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
9-pyridin-2-yl-2-[3-(3,5,6-trimethyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155606671

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole (CID 176871630) is 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole is Cn1cncc1C(=C(c1cccc(N2CN(c3ccccc3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3ccccn3)c2c1)c1cncn1C.
What is the InChIKey of 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole?
The InChIKey is IJAYTXSBHWNIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N8/c1-50-29-47-27-42(50)46(43-28-48-30-51(43)2)45(33-22-23-37-36-17-6-7-18-38(36)54(41(37)26-33)44-21-10-11-24-49-44)32-13-12-16-35(25-32)53-31-52(34-14-4-3-5-15-34)39-19-8-9-20-40(39)53/h3-30H,31H2,1-2H3.
What are the key properties of 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole?
2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole has a molecular weight of 700.85 g/mol, XLogP of 9.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(3-methylimidazol-4-yl)-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 176871630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).