19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C41H23NO — CID 158681322

About 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 158681322) has the molecular formula C41H23NO and a molecular weight of 545.64 g/mol. Its IUPAC name is 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 158681322
• Molecular Formula: C41H23NO
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.18
• IUPAC Name: 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc2c(c1)ccc1c3cc(-c4nc5c6ccccc6c6c7ccccc7oc6c5c5ccccc45)ccc3ccc21
• InChI: InChI=1S/C41H23NO/c1-2-10-27-24(9-1)19-22-29-28(27)21-20-25-17-18-26(23-35(25)29)39-32-13-5-4-12-31(32)38-40(42-39)33-14-6-3-11-30(33)37-34-15-7-8-16-36(34)43-41(37)38/h1-23H
• InChIKey: IFDYCCPMQSRDFQ-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 158681322) is 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1ccc2c(c1)ccc1c3cc(-c4nc5c6ccccc6c6c7ccccc7oc6c5c5ccccc45)ccc3ccc21.

What is the InChIKey of 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is IFDYCCPMQSRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23NO/c1-2-10-27-24(9-1)19-22-29-28(27)21-20-25-17-18-26(23-35(25)29)39-32-13-5-4-12-31(32)38-40(42-39)33-14-6-3-11-30(33)37-34-15-7-8-16-36(34)43-41(37)38/h1-23H.

What are the key properties of 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 545.64 g/mol, XLogP of 11.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 158681322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).