10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C37H21NO — CID 154595609

About 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 154595609) has the molecular formula C37H21NO and a molecular weight of 495.58 g/mol. Its IUPAC name is 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 154595609
• Molecular Formula: C37H21NO
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.16
• IUPAC Name: 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)c3ccccc23)cc1
• InChI: InChI=1S/C37H21NO/c1-38-26-17-14-24(15-18-26)27-19-20-32(31-13-7-6-12-30(27)31)33-22-25-9-3-5-11-29(25)36-35-28-10-4-2-8-23(28)16-21-34(35)39-37(33)36/h2-22H
• InChIKey: WLTZNYPTYBIWRB-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 17.50 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 154595609) is 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is [C-]#[N+]c1ccc(-c2ccc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)c3ccccc23)cc1.

What is the InChIKey of 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is WLTZNYPTYBIWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NO/c1-38-26-17-14-24(15-18-26)27-19-20-32(31-13-7-6-12-30(27)31)33-22-25-9-3-5-11-29(25)36-35-28-10-4-2-8-23(28)16-21-34(35)39-37(33)36/h2-22H.

What are the key properties of 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 495.58 g/mol, XLogP of 10.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 154595609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).