14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C38H22N2OS — CID 129123988

About 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123988) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123988
• Molecular Formula: C38H22N2OS
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.15
• IUPAC Name: 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1
• InChI: InChI=1S/C38H22N2OS/c1-3-12-31-29(11-1)35-30(21-20-28-27-10-2-5-14-33(27)41-37(28)35)36(39-31)26-9-7-8-25(22-26)23-16-18-24(19-17-23)38-40-32-13-4-6-15-34(32)42-38/h1-22H
• InChIKey: HWDIQXCSAKIBPP-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123988) is 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1.

What is the InChIKey of 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is HWDIQXCSAKIBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-3-12-31-29(11-1)35-30(21-20-28-27-10-2-5-14-33(27)41-37(28)35)36(39-31)26-9-7-8-25(22-26)23-16-18-24(19-17-23)38-40-32-13-4-6-15-34(32)42-38/h1-22H.

What are the key properties of 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 554.67 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).