2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium

C49H39N2+ — CID 167196523

IUPAC2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium
SMILESCC1(C)C2=C(C=CC(c3ccc4ccccc4c3)C2)c2c1cc1ccccc1c2-c1cccc(C2NC(c3ccccc3)=[N+]2c2ccccc2)c1
InChIInChI=1S/C49H38N2/c1-49(2)43-30-36(35-25-24-32-14-9-10-17-34(32)28-35)26-27-42(43)46-44(49)31-37-18-11-12-23-41(37)45(46)38-19-13-20-39(29-38)48-50-47(33-15-5-3-6-16-33)51(48)40-21-7-4-8-22-40/h3-29,31,36,48H,30H2,1-2H3/p+1
InChIKeyNZWJRBCAGCAYJJ-UHFFFAOYSA-O
MW655.87 g/mol
LogP11.84
Rot. Bonds5

About 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium

2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium (PubChem CID 167196523) has the molecular formula C49H39N2+ and a molecular weight of 655.87 g/mol. Its IUPAC name is 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium.

Molecular Properties

Compound Name2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium
PubChem CID167196523
Molecular FormulaC49H39N2+
Molecular Weight655.87 g/mol
Exact Mass655.31
IUPAC Name2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium
SMILESCC1(C)C2=C(C=CC(c3ccc4ccccc4c3)C2)c2c1cc1ccccc1c2-c1cccc(C2NC(c3ccccc3)=[N+]2c2ccccc2)c1
InChIInChI=1S/C49H38N2/c1-49(2)43-30-36(35-25-24-32-14-9-10-17-34(32)28-35)26-27-42(43)46-44(49)31-37-18-11-12-23-41(37)45(46)38-19-13-20-39(29-38)48-50-47(33-15-5-3-6-16-33)51(48)40-21-7-4-8-22-40/h3-29,31,36,48H,30H2,1-2H3/p+1
InChIKeyNZWJRBCAGCAYJJ-UHFFFAOYSA-O
XLogP11.84
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium
CID 167195537
6-[4-(11,11-dimethyl-5-phenyl-1,2-dihydrobenzo[b]fluoren-2-yl)cyclohexa-2,4-dien-1-yl]-2-phenyl-4-(4-phenylcyclohex-3-en-1-yl)-1,2,3,4-tetrahydropyrimidine
CID 170410086
3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 137420875
2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 155198150
9-(6-naphthalen-2-yl-5,6-dihydronaphthalen-2-yl)-10-(6-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 143848194
4-[3-(11,11-dimethylbenzo[b]fluoren-5-yl)phenyl]-2,6-dinaphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 166995315
8,8,14,14-tetramethyl-17-(6-phenylnaphthalen-2-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),18-octaene
CID 70885473
1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene
CID 143159150
2-(1,2-dihydronaphthalen-2-yl)-6,10-dinaphthalen-2-yl-9-(4-phenylphenyl)anthracene
CID 59766313
10-[3-(5,6-dihydronaphthalen-2-yl)phenyl]-9-naphthalen-2-yl-2-phenyl-1,2-dihydroanthracene
CID 167515701
10-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-8-naphthalen-2-yl-8,9-dihydro-[1]benzofuro[3,2-b]indole
CID 130180958
4-(11,11-dimethyl-5-phenylbenzo[b]fluoren-2-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170410013

Frequently Asked Questions

What is the IUPAC name of 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium?
The IUPAC name of 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium (CID 167196523) is 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium.
What is the SMILES notation for 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium?
The canonical SMILES for 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium is CC1(C)C2=C(C=CC(c3ccc4ccccc4c3)C2)c2c1cc1ccccc1c2-c1cccc(C2NC(c3ccccc3)=[N+]2c2ccccc2)c1.
What is the InChIKey of 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium?
The InChIKey is NZWJRBCAGCAYJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H38N2/c1-49(2)43-30-36(35-25-24-32-14-9-10-17-34(32)28-35)26-27-42(43)46-44(49)31-37-18-11-12-23-41(37)45(46)38-19-13-20-39(29-38)48-50-47(33-15-5-3-6-16-33)51(48)40-21-7-4-8-22-40/h3-29,31,36,48H,30H2,1-2H3/p+1.
What are the key properties of 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium?
2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium has a molecular weight of 655.87 g/mol, XLogP of 11.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(11,11-dimethyl-2-naphthalen-2-yl-1,2-dihydrobenzo[b]fluoren-5-yl)phenyl]-3,4-diphenyl-1,2-dihydro-1,3-diazet-3-ium is sourced from PubChem (CID 167196523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).