2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole

C44H27N3S — CID 129122301

About 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole

2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole (PubChem CID 129122301) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 129122301
• Molecular Formula: C44H27N3S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.19
• IUPAC Name: 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)cc4)cc3s2)cc1
• InChI: InChI=1S/C44H27N3S/c1-3-11-30(12-4-1)44-46-37-25-23-31(27-40(37)48-44)28-19-21-29(22-20-28)43-35-24-26-39-42(41(35)33-15-7-9-17-36(33)45-43)34-16-8-10-18-38(34)47(39)32-13-5-2-6-14-32/h1-27H
• InChIKey: PFSOOZQDNLWEFV-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	12.10
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 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole (CID 129122301) is 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)cc4)cc3s2)cc1.

What is the InChIKey of 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?

The InChIKey is PFSOOZQDNLWEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-3-11-30(12-4-1)44-46-37-25-23-31(27-40(37)48-44)28-19-21-29(22-20-28)43-35-24-26-39-42(41(35)33-15-7-9-17-36(33)45-43)34-16-8-10-18-38(34)47(39)32-13-5-2-6-14-32/h1-27H.

What are the key properties of 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?

2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole has a molecular weight of 629.79 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-6-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 129122301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).