6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine

C68H50N6+2 — CID 163940740

IUPAC6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(/N=C4\Nc5ccc(-c6ccc(-c7ccc8c9c(cccc79)/C(=N/c7ccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)c[nH+]7)[NH2+]8)cc6)c6cccc4c56)nc3)cc21
InChIInChI=1S/C68H48N6/c1-67(2)55-17-7-5-11-47(55)49-27-23-41(35-57(49)67)43-25-33-61(69-37-43)73-65-53-15-9-13-51-45(29-31-59(71-65)63(51)53)39-19-21-40(22-20-39)46-30-32-60-64-52(46)14-10-16-54(64)66(72-60)74-62-34-26-44(38-70-62)42-24-28-50-48-12-6-8-18-56(48)68(3,4)58(50)36-42/h5-38H,1-4H3,(H,69,71,73)(H,70,72,74)/p+2
InChIKeyRQTOECFTZPSGGL-UHFFFAOYSA-P
MW951.19 g/mol
LogP15.27
Rot. Bonds6

About 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine

6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine (PubChem CID 163940740) has the molecular formula C68H50N6+2 and a molecular weight of 951.19 g/mol. Its IUPAC name is 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine.

Molecular Properties

Compound Name6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
PubChem CID163940740
Molecular FormulaC68H50N6+2
Molecular Weight951.19 g/mol
Exact Mass950.41
IUPAC Name6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(/N=C4\Nc5ccc(-c6ccc(-c7ccc8c9c(cccc79)/C(=N/c7ccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)c[nH+]7)[NH2+]8)cc6)c6cccc4c56)nc3)cc21
InChIInChI=1S/C68H48N6/c1-67(2)55-17-7-5-11-47(55)49-27-23-41(35-57(49)67)43-25-33-61(69-37-43)73-65-53-15-9-13-51-45(29-31-59(71-65)63(51)53)39-19-21-40(22-20-39)46-30-32-60-64-52(46)14-10-16-54(64)66(72-60)74-62-34-26-44(38-70-62)42-24-28-50-48-12-6-8-18-56(48)68(3,4)58(50)36-42/h5-38H,1-4H3,(H,69,71,73)(H,70,72,74)/p+2
InChIKeyRQTOECFTZPSGGL-UHFFFAOYSA-P
XLogP15.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.19
LogP ≤ 515.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
The IUPAC name of 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine (CID 163940740) is 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine.
What is the SMILES notation for 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
The canonical SMILES for 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine is CC1(C)c2ccccc2-c2ccc(-c3ccc(/N=C4\Nc5ccc(-c6ccc(-c7ccc8c9c(cccc79)/C(=N/c7ccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)c[nH+]7)[NH2+]8)cc6)c6cccc4c56)nc3)cc21.
What is the InChIKey of 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
The InChIKey is RQTOECFTZPSGGL-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H48N6/c1-67(2)55-17-7-5-11-47(55)49-27-23-41(35-57(49)67)43-25-33-61(69-37-43)73-65-53-15-9-13-51-45(29-31-59(71-65)63(51)53)39-19-21-40(22-20-39)46-30-32-60-64-52(46)14-10-16-54(64)66(72-60)74-62-34-26-44(38-70-62)42-24-28-50-48-12-6-8-18-56(48)68(3,4)58(50)36-42/h5-38H,1-4H3,(H,69,71,73)(H,70,72,74)/p+2.
What are the key properties of 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine?
6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine has a molecular weight of 951.19 g/mol, XLogP of 15.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[5-(9,9-dimethylfluoren-2-yl)pyridin-1-ium-2-yl]imino-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-N-[5-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine is sourced from PubChem (CID 163940740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).