17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile

C45H39N3 — CID 155474427

IUPAC17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccccc4C(C)(C)c4ccccc43)ccc2CCc2cc(C#N)c(N)cc2-c2ccccc21
InChIInChI=1S/C45H39N3/c1-44(2)37-15-7-5-13-33(37)35-26-32(48-42-19-11-9-17-39(42)45(3,4)40-18-10-12-20-43(40)48)24-23-29(35)21-22-30-25-31(28-46)41(47)27-36(30)34-14-6-8-16-38(34)44/h5-20,23-27H,21-22,47H2,1-4H3
InChIKeyXGJWNVXRSXKAMQ-UHFFFAOYSA-N
MW621.83 g/mol
LogP11.01
Rot. Bonds1

About 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile

17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile (PubChem CID 155474427) has the molecular formula C45H39N3 and a molecular weight of 621.83 g/mol. Its IUPAC name is 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile.

Molecular Properties

Compound Name17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile
PubChem CID155474427
Molecular FormulaC45H39N3
Molecular Weight621.83 g/mol
Exact Mass621.31
IUPAC Name17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc(N3c4ccccc4C(C)(C)c4ccccc43)ccc2CCc2cc(C#N)c(N)cc2-c2ccccc21
InChIInChI=1S/C45H39N3/c1-44(2)37-15-7-5-13-33(37)35-26-32(48-42-19-11-9-17-39(42)45(3,4)40-18-10-12-20-43(40)48)24-23-29(35)21-22-30-25-31(28-46)41(47)27-36(30)34-14-6-8-16-38(34)44/h5-20,23-27H,21-22,47H2,1-4H3
InChIKeyXGJWNVXRSXKAMQ-UHFFFAOYSA-N
XLogP11.01
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.83
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile with MolForge

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Related Compounds

16-amino-25-(9,9-dimethylacridin-10-yl)pentacyclo[20.4.0.02,7.08,13.014,19]hexacosa-1(22),2,4,6,8,10,12,14,16,18,23,25-dodecaene-18-carbonitrile
CID 139374832
14'-(9,9-dimethylacridin-10-yl)-9,9-dimethylspiro[anthracene-10,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene]-5',6'-dicarbonitrile
CID 139374823
2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-methylbenzonitrile
CID 122435842
6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile
CID 121477980
13-(9,9-dimethylacridin-10-yl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,9'-xanthene]-4,5-diamine
CID 139374815
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
2-(9,9-dimethylacridin-10-yl)benzene-1,3-dicarbonitrile
CID 145009819
5-(4-tert-butylphenyl)-10-(9,9-dimethylfluoren-2-yl)phenazine
CID 168782836
4-[7-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-10-phenylacridin-2-yl]benzene-1,3-dicarbonitrile
CID 134579025
4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,5-diphenylphenyl]benzonitrile
CID 155298681
9,9-dimethyl-10-phenanthren-3-ylacridine
CID 155173536
10,10,14,14-tetramethyl-21-[5-(10,10,14,14-tetramethyl-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-yl)naphthalen-1-yl]-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459631

Frequently Asked Questions

What is the IUPAC name of 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile?
The IUPAC name of 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile (CID 155474427) is 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile.
What is the SMILES notation for 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile?
The canonical SMILES for 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile is CC1(C)c2ccccc2-c2cc(N3c4ccccc4C(C)(C)c4ccccc43)ccc2CCc2cc(C#N)c(N)cc2-c2ccccc21.
What is the InChIKey of 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile?
The InChIKey is XGJWNVXRSXKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3/c1-44(2)37-15-7-5-13-33(37)35-26-32(48-42-19-11-9-17-39(42)45(3,4)40-18-10-12-20-43(40)48)24-23-29(35)21-22-30-25-31(28-46)41(47)27-36(30)34-14-6-8-16-38(34)44/h5-20,23-27H,21-22,47H2,1-4H3.
What are the key properties of 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile?
17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile has a molecular weight of 621.83 g/mol, XLogP of 11.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-26-(9,9-dimethylacridin-10-yl)-8,8-dimethylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(23),2,4,6,9,11,13,15,17,19,24,26-dodecaene-18-carbonitrile is sourced from PubChem (CID 155474427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).