2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole

C52H28N6S2 — CID 89308896

About 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole

2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 89308896) has the molecular formula C52H28N6S2 and a molecular weight of 800.97 g/mol. Its IUPAC name is 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 89308896
• Molecular Formula: C52H28N6S2
• Molecular Weight: 800.97 g/mol
• Exact Mass: 800.18
• IUPAC Name: 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc2sc(-c3ccc(-n4c5cccnc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4ncccc4n8-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc2c1
• InChI: InChI=1S/C52H28N6S2/c1-3-11-43-37(7-1)55-51(59-43)29-13-19-33(20-14-29)57-39-9-5-25-53-49(39)47-35-23-18-32-28-42-48(36-24-17-31(27-41(47)57)45(35)46(32)36)50-40(10-6-26-54-50)58(42)34-21-15-30(16-22-34)52-56-38-8-2-4-12-44(38)60-52/h1-28H
• InChIKey: NMVWULONTOOQEY-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.97
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole (CID 89308896) is 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole is c1ccc2sc(-c3ccc(-n4c5cccnc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4ncccc4n8-c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc2c1.

What is the InChIKey of 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole?

The InChIKey is NMVWULONTOOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N6S2/c1-3-11-43-37(7-1)55-51(59-43)29-13-19-33(20-14-29)57-39-9-5-25-53-49(39)47-35-23-18-32-28-42-48(36-24-17-31(27-41(47)57)45(35)46(32)36)50-40(10-6-26-54-50)58(42)34-21-15-30(16-22-34)52-56-38-8-2-4-12-44(38)60-52/h1-28H.

What are the key properties of 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole?

2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 800.97 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[23-[4-(1,3-benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 89308896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).