4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile

C48H32N4O — CID 123209918

About 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile

4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile (PubChem CID 123209918) has the molecular formula C48H32N4O and a molecular weight of 680.81 g/mol. Its IUPAC name is 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile
• PubChem CID: 123209918
• Molecular Formula: C48H32N4O
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.26
• IUPAC Name: 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2cc3oc4cc(N(c5ccc(C)cc5)c5ccc(C#N)cc5)c5ccccc5c4c3c3ccccc23)cc1
• InChI: InChI=1S/C48H32N4O/c1-31-12-20-35(21-13-31)51(37-24-16-33(30-49)17-25-37)43-28-45-47(41-10-6-4-8-39(41)43)48-42-11-7-5-9-40(42)44(29-46(48)53-45)52(36-22-14-32(2)15-23-36)38-26-18-34(50-3)19-27-38/h4-29H,1-2H3
• InChIKey: AYOGCTDWZVBSDU-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 47.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile?

The IUPAC name of 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile (CID 123209918) is 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile?

The canonical SMILES for 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2cc3oc4cc(N(c5ccc(C)cc5)c5ccc(C#N)cc5)c5ccccc5c4c3c3ccccc23)cc1.

What is the InChIKey of 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile?

The InChIKey is AYOGCTDWZVBSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O/c1-31-12-20-35(21-13-31)51(37-24-16-33(30-49)17-25-37)43-28-45-47(41-10-6-4-8-39(41)43)48-42-11-7-5-9-40(42)44(29-46(48)53-45)52(36-22-14-32(2)15-23-36)38-26-18-34(50-3)19-27-38/h4-29H,1-2H3.

What are the key properties of 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile?

4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile has a molecular weight of 680.81 g/mol, XLogP of 13.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-4-methylanilino)benzonitrile is sourced from PubChem (CID 123209918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).