2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium

C50H54N6+2 — CID 59319682

IUPAC2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
SMILESC[N+]1=C(C=C2N(Cc3ccc(CN4C(=CC5=[N+](C)c6ncccc6C5(C)C)C(C)(C)c5ccccc54)cc3)c3ccccc3C2(C)C)C(C)(C)c2cccnc21
InChIInChI=1S/C50H54N6/c1-47(2)35-17-11-13-21-39(35)55(43(47)29-41-49(5,6)37-19-15-27-51-45(37)53(41)9)31-33-23-25-34(26-24-33)32-56-40-22-14-12-18-36(40)48(3,4)44(56)30-42-50(7,8)38-20-16-28-52-46(38)54(42)10/h11-30H,31-32H2,1-10H3/q+2
InChIKeyIXBWJKHUXFKVFI-UHFFFAOYSA-N
MW739.02 g/mol
LogP10.25
Rot. Bonds6

About 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium

2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium (PubChem CID 59319682) has the molecular formula C50H54N6+2 and a molecular weight of 739.02 g/mol. Its IUPAC name is 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium.

Molecular Properties

Compound Name2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
PubChem CID59319682
Molecular FormulaC50H54N6+2
Molecular Weight739.02 g/mol
Exact Mass738.44
IUPAC Name2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
SMILESC[N+]1=C(C=C2N(Cc3ccc(CN4C(=CC5=[N+](C)c6ncccc6C5(C)C)C(C)(C)c5ccccc54)cc3)c3ccccc3C2(C)C)C(C)(C)c2cccnc21
InChIInChI=1S/C50H54N6/c1-47(2)35-17-11-13-21-39(35)55(43(47)29-41-49(5,6)37-19-15-27-51-45(37)53(41)9)31-33-23-25-34(26-24-33)32-56-40-22-14-12-18-36(40)48(3,4)44(56)30-42-50(7,8)38-20-16-28-52-46(38)54(42)10/h11-30H,31-32H2,1-10H3/q+2
InChIKeyIXBWJKHUXFKVFI-UHFFFAOYSA-N
XLogP10.25
TPSA38.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium with MolForge

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Related Compounds

2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
CID 59319648
3-[(E)-(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 89433108
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227
3,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 177405876
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole
CID 76584407
5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole
CID 59050810
4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate
CID 132522449
1-ethyl-2-[(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-2-ylidene)methyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-ium
CID 59916900
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
The IUPAC name of 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium (CID 59319682) is 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium.
What is the SMILES notation for 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
The canonical SMILES for 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium is C[N+]1=C(C=C2N(Cc3ccc(CN4C(=CC5=[N+](C)c6ncccc6C5(C)C)C(C)(C)c5ccccc54)cc3)c3ccccc3C2(C)C)C(C)(C)c2cccnc21.
What is the InChIKey of 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
The InChIKey is IXBWJKHUXFKVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N6/c1-47(2)35-17-11-13-21-39(35)55(43(47)29-41-49(5,6)37-19-15-27-51-45(37)53(41)9)31-33-23-25-34(26-24-33)32-56-40-22-14-12-18-36(40)48(3,4)44(56)30-42-50(7,8)38-20-16-28-52-46(38)54(42)10/h11-30H,31-32H2,1-10H3/q+2.
What are the key properties of 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium?
2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium has a molecular weight of 739.02 g/mol, XLogP of 10.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-[[3,3-dimethyl-2-[(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)methylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethylindol-2-ylidene]methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium is sourced from PubChem (CID 59319682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).