10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]

C57H44F6N4O2+2 — CID 123524701

About 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]

10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium] (PubChem CID 123524701) has the molecular formula C57H44F6N4O2+2 and a molecular weight of 930.99 g/mol. Its IUPAC name is 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium].

Molecular Properties

• Compound Name: 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]
• PubChem CID: 123524701
• Molecular Formula: C57H44F6N4O2+2
• Molecular Weight: 930.99 g/mol
• Exact Mass: 930.34
• IUPAC Name: 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]
• SMILES: CC1CC(C)OC2(CCc3c(ccc4c3c3ccccc3n4-c3ccccc3)-c3ccc(C(F)(F)F)c[n+]3CO1)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12
• InChI: InChI=1S/C57H44F6N4O2/c1-35-31-36(2)69-55(54-45(47-26-22-38(33-65(47)55)57(61,62)63)24-28-51-53(54)44-18-10-12-20-49(44)67(51)40-15-7-4-8-16-40)30-29-42-41(46-25-21-37(56(58,59)60)32-64(46)34-68-35)23-27-50-52(42)43-17-9-11-19-48(43)66(50)39-13-5-3-6-14-39/h3-28,32-33,35-36H,29-31,34H2,1-2H3/q+2
• InChIKey: OPEHGRKYBDMZCW-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 36.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.99
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]?

The IUPAC name of 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium] (CID 123524701) is 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium].

What is the SMILES notation for 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]?

The canonical SMILES for 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium] is CC1CC(C)OC2(CCc3c(ccc4c3c3ccccc3n4-c3ccccc3)-c3ccc(C(F)(F)F)c[n+]3CO1)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12.

What is the InChIKey of 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]?

The InChIKey is OPEHGRKYBDMZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44F6N4O2/c1-35-31-36(2)69-55(54-45(47-26-22-38(33-65(47)55)57(61,62)63)24-28-51-53(54)44-18-10-12-20-49(44)67(51)40-15-7-4-8-16-40)30-29-42-41(46-25-21-37(56(58,59)60)32-64(46)34-68-35)23-27-50-52(42)43-17-9-11-19-48(43)66(50)39-13-5-3-6-14-39/h3-28,32-33,35-36H,29-31,34H2,1-2H3/q+2.

What are the key properties of 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]?

10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium] has a molecular weight of 930.99 g/mol, XLogP of 13.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,12-dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium] is sourced from PubChem (CID 123524701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).