10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C37H21NO — CID 140705964

About 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 140705964) 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[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 140705964
• Molecular Formula: C37H21NO
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.16
• IUPAC Name: 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3cc4ccccc4c4c3oc3cc5ccccc5cc34)c3ccccc23)cc1
• InChI: InChI=1S/C37H21NO/c1-38-27-16-14-23(15-17-27)28-18-19-32(31-13-7-6-12-30(28)31)33-21-26-10-4-5-11-29(26)36-34-20-24-8-2-3-9-25(24)22-35(34)39-37(33)36/h2-22H
• InChIKey: APSUKUZGMLTKHG-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[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 140705964) is 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is [C-]#[N+]c1ccc(-c2ccc(-c3cc4ccccc4c4c3oc3cc5ccccc5cc34)c3ccccc23)cc1.

What is the InChIKey of 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

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

What are the key properties of 10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-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[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 140705964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).