2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium

C52H34N2+2 — CID 140962627

IUPAC2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium
SMILESC1=[N+](c2ccccc2)C(c2ccc(-c3ccc4cc5c(cc4c3)C3(c4ccccc4-c4ccccc43)c3cc4ccccc4cc3-5)cc2)[n+]2ccccc21
InChIInChI=1S/C52H34N2/c1-2-14-41(15-3-1)54-33-42-16-10-11-27-53(42)51(54)35-23-21-34(22-24-35)38-25-26-39-30-46-45-29-36-12-4-5-13-37(36)31-49(45)52(50(46)32-40(39)28-38)47-19-8-6-17-43(47)44-18-7-9-20-48(44)52/h1-33,51H/q+2
InChIKeyDECJTWCSRXOXSZ-UHFFFAOYSA-N
MW686.86 g/mol
LogP11.61
Rot. Bonds3

About 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium

2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium (PubChem CID 140962627) has the molecular formula C52H34N2+2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium.

Molecular Properties

Compound Name2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium
PubChem CID140962627
Molecular FormulaC52H34N2+2
Molecular Weight686.86 g/mol
Exact Mass686.27
IUPAC Name2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium
SMILESC1=[N+](c2ccccc2)C(c2ccc(-c3ccc4cc5c(cc4c3)C3(c4ccccc4-c4ccccc43)c3cc4ccccc4cc3-5)cc2)[n+]2ccccc21
InChIInChI=1S/C52H34N2/c1-2-14-41(15-3-1)54-33-42-16-10-11-27-53(42)51(54)35-23-21-34(22-24-35)38-25-26-39-30-46-45-29-36-12-4-5-13-37(36)31-49(45)52(50(46)32-40(39)28-38)47-19-8-6-17-43(47)44-18-7-9-20-48(44)52/h1-33,51H/q+2
InChIKeyDECJTWCSRXOXSZ-UHFFFAOYSA-N
XLogP11.61
TPSA6.89 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium with MolForge

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Related Compounds

7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 140962634
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185
7-N',17-N'-diphenyl-7-N',17-N'-bis(4-phenylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 137493907
1,2-diphenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylbenzimidazole
CID 137494282
17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 140961837
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700
7'-(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 145353249
11-(6,7-dimethylnaphthalen-2-yl)-11-[4-[4-[9-(6,7-dimethylnaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]benzo[b]fluorene
CID 164808737
14',21'-dinaphthalen-2-ylspiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene]
CID 58175305
3,3'-diphenyl-9,9'-spirobi[fluorene]
CID 58789520
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]spiro[benzo[b]fluorene-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462501
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462474

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium?
The IUPAC name of 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium (CID 140962627) is 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium.
What is the SMILES notation for 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium?
The canonical SMILES for 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium is C1=[N+](c2ccccc2)C(c2ccc(-c3ccc4cc5c(cc4c3)C3(c4ccccc4-c4ccccc43)c3cc4ccccc4cc3-5)cc2)[n+]2ccccc21.
What is the InChIKey of 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium?
The InChIKey is DECJTWCSRXOXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-2-14-41(15-3-1)54-33-42-16-10-11-27-53(42)51(54)35-23-21-34(22-24-35)38-25-26-39-30-46-45-29-36-12-4-5-13-37(36)31-49(45)52(50(46)32-40(39)28-38)47-19-8-6-17-43(47)44-18-7-9-20-48(44)52/h1-33,51H/q+2.
What are the key properties of 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium?
2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium has a molecular weight of 686.86 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylphenyl)-3H-imidazo[1,5-a]pyridine-2,4-diium is sourced from PubChem (CID 140962627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).