10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C40H27N3 — CID 139567301

About 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 139567301) has the molecular formula C40H27N3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 139567301
• Molecular Formula: C40H27N3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.22
• IUPAC Name: 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3c4ccccc4c(-c4cnccn4)c4ccccc34)c21
• InChI: InChI=1S/C40H27N3/c1-40(2)31-18-10-9-17-30(31)39-38(40)37(36-25-12-4-3-11-24(25)19-20-32(36)43-39)35-28-15-7-5-13-26(28)34(33-23-41-21-22-42-33)27-14-6-8-16-29(27)35/h3-23H,1-2H3
• InChIKey: IGWVTKHHGHGNNP-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 139567301) is 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3c4ccccc4c(-c4cnccn4)c4ccccc34)c21.

What is the InChIKey of 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is IGWVTKHHGHGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3/c1-40(2)31-18-10-9-17-30(31)39-38(40)37(36-25-12-4-3-11-24(25)19-20-32(36)43-39)35-28-15-7-5-13-26(28)34(33-23-41-21-22-42-33)27-14-6-8-16-29(27)35/h3-23H,1-2H3.

What are the key properties of 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 549.68 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-12-(10-pyrazin-2-ylanthracen-9-yl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 139567301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).