10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C55H44N2S2 — CID 153440635

About 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 153440635) has the molecular formula C55H44N2S2 and a molecular weight of 797.11 g/mol. Its IUPAC name is 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 153440635
• Molecular Formula: C55H44N2S2
• Molecular Weight: 797.11 g/mol
• Exact Mass: 796.29
• IUPAC Name: 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: CC(C)c1cc2ccc(N3c4ccccc4Sc4cc5c(cc43)C(C)(C)c3ccccc3-5)c3c(C(C)C)cc4ccc(N5c6ccccc6Sc6ccccc65)c1c4c23
• InChI: InChI=1S/C55H44N2S2/c1-31(2)36-27-34-24-26-45(57-43-19-11-14-22-49(43)59-50-29-38-35-15-7-8-16-39(35)55(5,6)40(38)30-46(50)57)54-37(32(3)4)28-33-23-25-44(53(36)51(33)52(34)54)56-41-17-9-12-20-47(41)58-48-21-13-10-18-42(48)56/h7-32H,1-6H3
• InChIKey: FIAQXPLBOXGWJA-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.11
LogP ≤ 5	17.01
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 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 153440635) is 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC(C)c1cc2ccc(N3c4ccccc4Sc4cc5c(cc43)C(C)(C)c3ccccc3-5)c3c(C(C)C)cc4ccc(N5c6ccccc6Sc6ccccc65)c1c4c23.

What is the InChIKey of 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is FIAQXPLBOXGWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2S2/c1-31(2)36-27-34-24-26-45(57-43-19-11-14-22-49(43)59-50-29-38-35-15-7-8-16-39(35)55(5,6)40(38)30-46(50)57)54-37(32(3)4)28-33-23-25-44(53(36)51(33)52(34)54)56-41-17-9-12-20-47(41)58-48-21-13-10-18-42(48)56/h7-32H,1-6H3.

What are the key properties of 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 797.11 g/mol, XLogP of 17.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 153440635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).