[4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium

C49H38N5+ — CID 147256373

IUPAC[4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium
SMILES[H]/N=C1\C=C(c2cccc(-c3ccccn3)c2)C=C(c2cccc(-c3ccccn3)c2)C1=N[NH2+]c1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C49H37N5/c1-49(2)43-16-4-3-15-40(43)41-24-21-34(30-44(41)49)32-19-22-39(23-20-32)53-54-48-42(35-12-10-14-37(28-35)47-18-6-8-26-52-47)29-38(31-45(48)50)33-11-9-13-36(27-33)46-17-5-7-25-51-46/h3-31,50,53H,1-2H3/p+1/b50-45+,54-48?
InChIKeyCNRUWBCUYZTQAN-KNRSTSJTSA-O
MW696.88 g/mol
LogP10.54
Rot. Bonds7

About [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium

[4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium (PubChem CID 147256373) has the molecular formula C49H38N5+ and a molecular weight of 696.88 g/mol. Its IUPAC name is [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium.

Molecular Properties

Compound Name[4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium
PubChem CID147256373
Molecular FormulaC49H38N5+
Molecular Weight696.88 g/mol
Exact Mass696.31
IUPAC Name[4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium
SMILES[H]/N=C1\C=C(c2cccc(-c3ccccn3)c2)C=C(c2cccc(-c3ccccn3)c2)C1=N[NH2+]c1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C49H37N5/c1-49(2)43-16-4-3-15-40(43)41-24-21-34(30-44(41)49)32-19-22-39(23-20-32)53-54-48-42(35-12-10-14-37(28-35)47-18-6-8-26-52-47)29-38(31-45(48)50)33-11-9-13-36(27-33)46-17-5-7-25-51-46/h3-31,50,53H,1-2H3/p+1/b50-45+,54-48?
InChIKeyCNRUWBCUYZTQAN-KNRSTSJTSA-O
XLogP10.54
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium?
The IUPAC name of [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium (CID 147256373) is [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium.
What is the SMILES notation for [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium?
The canonical SMILES for [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium is [H]/N=C1\C=C(c2cccc(-c3ccccn3)c2)C=C(c2cccc(-c3ccccn3)c2)C1=N[NH2+]c1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium?
The InChIKey is CNRUWBCUYZTQAN-KNRSTSJTSA-O. The full InChI is InChI=1S/C49H37N5/c1-49(2)43-16-4-3-15-40(43)41-24-21-34(30-44(41)49)32-19-22-39(23-20-32)53-54-48-42(35-12-10-14-37(28-35)47-18-6-8-26-52-47)29-38(31-45(48)50)33-11-9-13-36(27-33)46-17-5-7-25-51-46/h3-31,50,53H,1-2H3/p+1/b50-45+,54-48?.
What are the key properties of [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium?
[4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium has a molecular weight of 696.88 g/mol, XLogP of 10.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9,9-dimethylfluoren-2-yl)phenyl]-[[6-imino-2,4-bis(3-pyridin-2-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]azanium is sourced from PubChem (CID 147256373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).