4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide

C40H42Br2N2 — CID 44659271

IUPAC4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide
SMILES[Br-].[Br-].c1ccc2c(-c3ccc(-c4c5c(cc6ccccc46)C[N+]4(CCCCC4)C5)cc3)c3c(cc2c1)C[N+]1(CCCCC1)C3
InChIInChI=1S/C40H42N2.2BrH/c1-7-19-41(20-8-1)25-33-23-31-11-3-5-13-35(31)39(37(33)27-41)29-15-17-30(18-16-29)40-36-14-6-4-12-32(36)24-34-26-42(28-38(34)40)21-9-2-10-22-42;;/h3-6,11-18,23-24H,1-2,7-10,19-22,25-28H2;2*1H/q+2;;/p-2
InChIKeyDKTACHSJMKITLI-UHFFFAOYSA-L
MW710.60 g/mol
LogP3.36
Rot. Bonds2

About 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide

4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide (PubChem CID 44659271) has the molecular formula C40H42Br2N2 and a molecular weight of 710.60 g/mol. Its IUPAC name is 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide.

Molecular Properties

Compound Name4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide
PubChem CID44659271
Molecular FormulaC40H42Br2N2
Molecular Weight710.60 g/mol
Exact Mass708.17
IUPAC Name4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide
SMILES[Br-].[Br-].c1ccc2c(-c3ccc(-c4c5c(cc6ccccc46)C[N+]4(CCCCC4)C5)cc3)c3c(cc2c1)C[N+]1(CCCCC1)C3
InChIInChI=1S/C40H42N2.2BrH/c1-7-19-41(20-8-1)25-33-23-31-11-3-5-13-35(31)39(37(33)27-41)29-15-17-30(18-16-29)40-36-14-6-4-12-32(36)24-34-26-42(28-38(34)40)21-9-2-10-22-42;;/h3-6,11-18,23-24H,1-2,7-10,19-22,25-28H2;2*1H/q+2;;/p-2
InChIKeyDKTACHSJMKITLI-UHFFFAOYSA-L
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide with MolForge

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Related Compounds

spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azinan-1-ium] bromide
CID 15099256
10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]
CID 58321081
spiro[8,10-dihydronaphtho[1,2-f]isoindol-9-ium-9,1'-azolidin-1-ium] bromide
CID 15099255
10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]
CID 88960290
4-phenyl-2,3-dihydro-1H-benzo[f]isoindole
CID 132580543
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide
CID 11744268
10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] bromide
CID 11354867
2-methyl-4-phenyl-1,3-dihydrobenzo[f]isoindole
CID 12552017
10',16'-bis(3,4,5-trifluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 5095840
spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene]
CID 11744269
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460

Frequently Asked Questions

What is the IUPAC name of 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide?
The IUPAC name of 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide (CID 44659271) is 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide.
What is the SMILES notation for 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide?
The canonical SMILES for 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide is [Br-].[Br-].c1ccc2c(-c3ccc(-c4c5c(cc6ccccc46)C[N+]4(CCCCC4)C5)cc3)c3c(cc2c1)C[N+]1(CCCCC1)C3.
What is the InChIKey of 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide?
The InChIKey is DKTACHSJMKITLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H42N2.2BrH/c1-7-19-41(20-8-1)25-33-23-31-11-3-5-13-35(31)39(37(33)27-41)29-15-17-30(18-16-29)40-36-14-6-4-12-32(36)24-34-26-42(28-38(34)40)21-9-2-10-22-42;;/h3-6,11-18,23-24H,1-2,7-10,19-22,25-28H2;2*1H/q+2;;/p-2.
What are the key properties of 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide?
4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide has a molecular weight of 710.60 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide is sourced from PubChem (CID 44659271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).