2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole

C50H31N3S — CID 163926167

About 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole

2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 163926167) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole
• PubChem CID: 163926167
• Molecular Formula: C50H31N3S
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.22
• IUPAC Name: 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2nc3c(-c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc4)cccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C50H31N3S/c1-3-12-35(13-4-1)47-42-31-30-40-39-16-7-9-20-44(39)53(37-14-5-2-6-15-37)49(40)46(42)41-18-11-17-38(48(41)52-47)34-26-22-32(23-27-34)33-24-28-36(29-25-33)50-51-43-19-8-10-21-45(43)54-50/h1-31H
• InChIKey: REQNZKDPAIEGHO-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	13.76
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-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole (CID 163926167) is 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole is c1ccc(-c2nc3c(-c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc4)cccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole?

The InChIKey is REQNZKDPAIEGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-3-12-35(13-4-1)47-42-31-30-40-39-16-7-9-20-44(39)53(37-14-5-2-6-15-37)49(40)46(42)41-18-11-17-38(48(41)52-47)34-26-22-32(23-27-34)33-24-28-36(29-25-33)50-51-43-19-8-10-21-45(43)54-50/h1-31H.

What are the key properties of 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole?

2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 705.89 g/mol, XLogP of 13.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-17-yl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 163926167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).