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

C42H33N3 — CID 139374832

About 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

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 (PubChem CID 139374832) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139374832
• Molecular Formula: C42H33N3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.27
• IUPAC Name: 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
• SMILES: CC1(C)c2ccccc2N(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(N)cc(C#N)c2CC3)c2ccccc21
• InChI: InChI=1S/C42H33N3/c1-42(2)38-15-7-9-17-40(38)45(41-18-10-8-16-39(41)42)30-21-19-27-20-22-31-28(26-43)23-29(44)24-37(31)35-14-6-4-12-33(35)32-11-3-5-13-34(32)36(27)25-30/h3-19,21,23-25H,20,22,44H2,1-2H3
• InChIKey: UZFRJFFQNRPKHQ-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 53.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2ccccc2N(c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(N)cc(C#N)c2CC3)c2ccccc21.

What is the InChIKey of 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?

The InChIKey is UZFRJFFQNRPKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3/c1-42(2)38-15-7-9-17-40(38)45(41-18-10-8-16-39(41)42)30-21-19-27-20-22-31-28(26-43)23-29(44)24-37(31)35-14-6-4-12-33(35)32-11-3-5-13-34(32)36(27)25-30/h3-19,21,23-25H,20,22,44H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 579.75 g/mol, XLogP of 10.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139374832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).