10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine

C59H40N2OS — CID 146213013

About 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine

10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine (PubChem CID 146213013) has the molecular formula C59H40N2OS and a molecular weight of 825.05 g/mol. Its IUPAC name is 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine
• PubChem CID: 146213013
• Molecular Formula: C59H40N2OS
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.29
• IUPAC Name: 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine
• SMILES: CC1(C)c2ccccc2N(c2ccc3c(-c4ccccc4)c4cc(N5c6ccccc6Oc6ccccc65)ccc4c(-c4ccccc4)c3c2)c2cc3sc4ccccc4c3cc21
• InChI: InChI=1S/C59H40N2OS/c1-59(2)47-22-10-11-23-49(47)60(52-36-56-44(35-48(52)59)41-21-9-16-28-55(41)63-56)39-29-31-42-45(33-39)57(37-17-5-3-6-18-37)43-32-30-40(34-46(43)58(42)38-19-7-4-8-20-38)61-50-24-12-14-26-53(50)62-54-27-15-13-25-51(54)61/h3-36H,1-2H3
• InChIKey: ZHYMKDUVLABKFT-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine?

The IUPAC name of 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine (CID 146213013) is 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine.

What is the SMILES notation for 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine?

The canonical SMILES for 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine is CC1(C)c2ccccc2N(c2ccc3c(-c4ccccc4)c4cc(N5c6ccccc6Oc6ccccc65)ccc4c(-c4ccccc4)c3c2)c2cc3sc4ccccc4c3cc21.

What is the InChIKey of 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine?

The InChIKey is ZHYMKDUVLABKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2OS/c1-59(2)47-22-10-11-23-49(47)60(52-36-56-44(35-48(52)59)41-21-9-16-28-55(41)63-56)39-29-31-42-45(33-39)57(37-17-5-3-6-18-37)43-32-30-40(34-46(43)58(42)38-19-7-4-8-20-38)61-50-24-12-14-26-53(50)62-54-27-15-13-25-51(54)61/h3-36H,1-2H3.

What are the key properties of 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine?

10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine has a molecular weight of 825.05 g/mol, XLogP of 17.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-9,10-diphenylanthracen-2-yl]phenoxazine is sourced from PubChem (CID 146213013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).