(2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile

C48H32N4O — CID 154936597

IUPAC(2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile
SMILESC=NC/C(C#N)=C1/c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1ccc1c2C(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc2-1
InChIInChI=1S/C48H32N4O/c1-50-31-32(30-49)45-42-27-26-40-39-24-22-38(52(35-18-10-4-11-19-35)36-20-12-5-13-21-36)29-44(39)48(53)47(40)46(42)41-25-23-37(28-43(41)45)51(33-14-6-2-7-15-33)34-16-8-3-9-17-34/h2-29H,1,31H2/b45-32+
InChIKeyBAIQVZGRAPNMNT-ZHPLTJAJSA-N
MW680.81 g/mol
LogP11.84
Rot. Bonds8

About (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile

(2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile (PubChem CID 154936597) has the molecular formula C48H32N4O and a molecular weight of 680.81 g/mol. Its IUPAC name is (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile
PubChem CID154936597
Molecular FormulaC48H32N4O
Molecular Weight680.81 g/mol
Exact Mass680.26
IUPAC Name(2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile
SMILESC=NC/C(C#N)=C1/c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1ccc1c2C(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc2-1
InChIInChI=1S/C48H32N4O/c1-50-31-32(30-49)45-42-27-26-40-39-24-22-38(52(35-18-10-4-11-19-35)36-20-12-5-13-21-36)29-44(39)48(53)47(40)46(42)41-25-23-37(28-43(41)45)51(33-14-6-2-7-15-33)34-16-8-3-9-17-34/h2-29H,1,31H2/b45-32+
InChIKeyBAIQVZGRAPNMNT-ZHPLTJAJSA-N
XLogP11.84
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]propanedinitrile
CID 59111758
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-[3-(N-phenylanilino)phenyl]acetonitrile
CID 141205110
10-methylidene-3,6-bis(4-phenyl-N-(4-phenylphenyl)anilino)anthracen-9-one
CID 134445098
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
[10,15-bis(N-phenylanilino)tetraphenylen-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 89495721
N,N,3-triphenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 18780381
[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate
CID 132596705
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
N,N-diphenylaniline;silane
CID 131739129
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CID 155243858

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile?
The IUPAC name of (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile (CID 154936597) is (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile.
What is the SMILES notation for (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile?
The canonical SMILES for (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile is C=NC/C(C#N)=C1/c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1ccc1c2C(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc2-1.
What is the InChIKey of (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile?
The InChIKey is BAIQVZGRAPNMNT-ZHPLTJAJSA-N. The full InChI is InChI=1S/C48H32N4O/c1-50-31-32(30-49)45-42-27-26-40-39-24-22-38(52(35-18-10-4-11-19-35)36-20-12-5-13-21-36)29-44(39)48(53)47(40)46(42)41-25-23-37(28-43(41)45)51(33-14-6-2-7-15-33)34-16-8-3-9-17-34/h2-29H,1,31H2/b45-32+.
What are the key properties of (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile?
(2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile has a molecular weight of 680.81 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(methylideneamino)-2-[12-oxo-2,9-bis(N-phenylanilino)indeno[1,2-c]fluoren-7-ylidene]propanenitrile is sourced from PubChem (CID 154936597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).