11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene

C30H20InN3O3 — CID 58886970

IUPAC11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene
SMILESC1=Nc2ccccc2O[In](Oc2ccccc2-c2nc3ccccc3[nH]2)Oc2ccc3ccccc3c21
InChIInChI=1S/C17H13NO2.C13H10N2O.In/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-18-15-7-3-4-8-17(15)20;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;/h1-11,19-20H;1-8,16H,(H,14,15);/q;;+3/p-3
InChIKeyHKDMHTWCILGQGZ-UHFFFAOYSA-K
MW585.33 g/mol
LogP6.97
Rot. Bonds3

About 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene

11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene (PubChem CID 58886970) has the molecular formula C30H20InN3O3 and a molecular weight of 585.33 g/mol. Its IUPAC name is 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene.

Molecular Properties

Compound Name11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene
PubChem CID58886970
Molecular FormulaC30H20InN3O3
Molecular Weight585.33 g/mol
Exact Mass585.05
IUPAC Name11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene
SMILESC1=Nc2ccccc2O[In](Oc2ccccc2-c2nc3ccccc3[nH]2)Oc2ccc3ccccc3c21
InChIInChI=1S/C17H13NO2.C13H10N2O.In/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-18-15-7-3-4-8-17(15)20;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;/h1-11,19-20H;1-8,16H,(H,14,15);/q;;+3/p-3
InChIKeyHKDMHTWCILGQGZ-UHFFFAOYSA-K
XLogP6.97
TPSA68.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.33
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene with MolForge

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Related Compounds

1-[(1H-Benzimidazol-2-ylamino)methyl]-2-naphthol
CID 787416
1-({[2-(1H-benzimidazol-2-yl)phenyl]imino}methyl)-2-naphthol
CID 1207297
(3Z)-2-(1H-1,3-Benzodiazol-2-YL)-N-(2-methylphenyl)-3H-benzo[F]chromen-3-imine
CID 24048350
1-[(1H-Benzimidazole-2-ylimino)methyl]-2-naphthol
CID 796372
2-Naphthalenol, 1-(1H-benzimidazol-2-yl)-
CID 135677613
3-(1,3-Dihydro-2H-benzimidazol-2-ylidene)naphthalen-2(3H)-one
CID 135803003
2-(1H-benzimidazol-2-yl)-N-(4-fluorophenyl)benzo[f]chromen-3-imine
CID 5195827
(e)-1-(((1h-Benzo[d]imidazol-2-yl)methylimino) methyl)naphthalen-2-ol
CID 137796832
Bis[2-(benzimidazol-2-yl)phenolato-kappa^2^N,O] cobalt(II)
CID 139068471
(Cu(BzL)2).4CH3CN
CID 139152325
(Zn(L(BzL)2).2CH3CN
CID 139152326
dicopper;bis(1-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
CID 139159468

Frequently Asked Questions

What is the IUPAC name of 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene?
The IUPAC name of 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene (CID 58886970) is 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene.
What is the SMILES notation for 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene?
The canonical SMILES for 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene is C1=Nc2ccccc2O[In](Oc2ccccc2-c2nc3ccccc3[nH]2)Oc2ccc3ccccc3c21.
What is the InChIKey of 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene?
The InChIKey is HKDMHTWCILGQGZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H13NO2.C13H10N2O.In/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-18-15-7-3-4-8-17(15)20;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;/h1-11,19-20H;1-8,16H,(H,14,15);/q;;+3/p-3.
What are the key properties of 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene?
11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene has a molecular weight of 585.33 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene is sourced from PubChem (CID 58886970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).