N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine

C47H29N3OS — CID 146569135

About N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine

N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine (PubChem CID 146569135) has the molecular formula C47H29N3OS and a molecular weight of 683.84 g/mol. Its IUPAC name is N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine.

Molecular Properties

• Compound Name: N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine
• PubChem CID: 146569135
• Molecular Formula: C47H29N3OS
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.20
• IUPAC Name: N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine
• SMILES: [H]/N=C1\Oc2ccccc2\C1=C(\Nn1c2ccccc2c2c3ccccc3c3sc4ccccc4c3c21)c1ccc(-c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C47H29N3OS/c48-47-42(36-16-6-9-19-39(36)51-47)44(30-24-21-29(22-25-30)32-26-23-28-11-1-2-12-31(28)27-32)49-50-38-18-8-5-15-35(38)41-33-13-3-4-14-34(33)46-43(45(41)50)37-17-7-10-20-40(37)52-46/h1-27,48-49H/b44-42-,48-47-
• InChIKey: JXMWFSDDNYDELA-YZMLPOHLSA-N
• XLogP: 12.62
• TPSA: 50.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine?

The IUPAC name of N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine (CID 146569135) is N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine.

What is the SMILES notation for N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine?

The canonical SMILES for N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine is [H]/N=C1\Oc2ccccc2\C1=C(\Nn1c2ccccc2c2c3ccccc3c3sc4ccccc4c3c21)c1ccc(-c2ccc3ccccc3c2)cc1.

What is the InChIKey of N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine?

The InChIKey is JXMWFSDDNYDELA-YZMLPOHLSA-N. The full InChI is InChI=1S/C47H29N3OS/c48-47-42(36-16-6-9-19-39(36)51-47)44(30-24-21-29(22-25-30)32-26-23-28-11-1-2-12-31(28)27-32)49-50-38-18-8-5-15-35(38)41-33-13-3-4-14-34(33)46-43(45(41)50)37-17-7-10-20-40(37)52-46/h1-27,48-49H/b44-42-,48-47-.

What are the key properties of N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine?

N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine has a molecular weight of 683.84 g/mol, XLogP of 12.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-imino-1-benzofuran-3-ylidene)-(4-naphthalen-2-ylphenyl)methyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-amine is sourced from PubChem (CID 146569135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).