2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole

C48H30N4O2 — CID 141352511

IUPAC2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole
SMILESC1=C\C=C/C(c2cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c2-c2cc3ccc4ccccc4c3[nH]2)=N\C=C/1
InChIInChI=1S/C48H30N4O2/c1-2-12-24-49-36(17-3-1)34-28-35(42-26-30-14-5-10-20-40(30)53-42)45(43-27-31-15-6-11-21-41(31)54-43)46(48-51-37-18-8-9-19-38(37)52-48)44(34)39-25-32-23-22-29-13-4-7-16-33(29)47(32)50-39/h1-28,50H,(H,51,52)/b2-1-,3-1-,12-2-,17-3-,24-12-,36-17-,49-24-,49-36+
InChIKeyXCWSFAOTOOABFD-PVLBUFGXSA-N
MW694.79 g/mol
LogP12.79
Rot. Bonds5

About 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole

2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole (PubChem CID 141352511) has the molecular formula C48H30N4O2 and a molecular weight of 694.79 g/mol. Its IUPAC name is 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole.

Molecular Properties

Compound Name2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole
PubChem CID141352511
Molecular FormulaC48H30N4O2
Molecular Weight694.79 g/mol
Exact Mass694.24
IUPAC Name2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole
SMILESC1=C\C=C/C(c2cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c2-c2cc3ccc4ccccc4c3[nH]2)=N\C=C/1
InChIInChI=1S/C48H30N4O2/c1-2-12-24-49-36(17-3-1)34-28-35(42-26-30-14-5-10-20-40(30)53-42)45(43-27-31-15-6-11-21-41(31)54-43)46(48-51-37-18-8-9-19-38(37)52-48)44(34)39-25-32-23-22-29-13-4-7-16-33(29)47(32)50-39/h1-28,50H,(H,51,52)/b2-1-,3-1-,12-2-,17-3-,24-12-,36-17-,49-24-,49-36+
InChIKeyXCWSFAOTOOABFD-PVLBUFGXSA-N
XLogP12.79
TPSA83.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole with MolForge

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Related Compounds

2-Dibenzofuran-2-yl-1H-benzoimidazole-5-carboxylic acid amide
CID 11427396
2-[4-[5-(1H-benzimidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139629
2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzofuran-5-yl]-1H-benzimidazole
CID 25139630
2-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139631
2-(4-dibenzofuran-4-yl-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole-4-carboxamide
CID 25259503
methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride
CID 44581300
2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride
CID 135998851
2-[4-[5-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]-2-furyl]phenyl]-3H-benzimidazole-5-carboxamidine
CID 460067
N-(3-aminopropyl)-2-[4-[5-[4-[6-(3-aminopropylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-2-furyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 473617
4-[5-[4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]phenyl]-2-furyl]aniline
CID 3007937
2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxo-chromen-2-yl]phenyl]-3H-benzimidazole-5-carboxamidine
CID 5274481
N-isopropyl-2-[4-[6-[6-(N-isopropylcarbamimidoyl)-1H-benzimidazol-2-yl]-4-oxo-chromen-2-yl]phenyl]-3H-benzimidazole-5-carboxamidine
CID 135524677

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole?
The IUPAC name of 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole (CID 141352511) is 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole.
What is the SMILES notation for 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole?
The canonical SMILES for 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole is C1=C\C=C/C(c2cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c2-c2cc3ccc4ccccc4c3[nH]2)=N\C=C/1.
What is the InChIKey of 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole?
The InChIKey is XCWSFAOTOOABFD-PVLBUFGXSA-N. The full InChI is InChI=1S/C48H30N4O2/c1-2-12-24-49-36(17-3-1)34-28-35(42-26-30-14-5-10-20-40(30)53-42)45(43-27-31-15-6-11-21-41(31)54-43)46(48-51-37-18-8-9-19-38(37)52-48)44(34)39-25-32-23-22-29-13-4-7-16-33(29)47(32)50-39/h1-28,50H,(H,51,52)/b2-1-,3-1-,12-2-,17-3-,24-12-,36-17-,49-24-,49-36+.
What are the key properties of 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole?
2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole has a molecular weight of 694.79 g/mol, XLogP of 12.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3Z,5Z,7Z)-azocin-2-yl]-2-(1H-benzimidazol-2-yl)-3,4-bis(1-benzofuran-2-yl)phenyl]-1H-benzo[g]indole is sourced from PubChem (CID 141352511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).