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

C39H33N2+ — CID 167195537

IUPAC3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium
SMILESCC1(C)C2=C(C=CCC2)c2c1cc1ccccc1c2[N+]1=C(c2ccc(-c3ccccc3)cc2)NC1c1ccccc1
InChIInChI=1S/C39H32N2/c1-39(2)33-20-12-11-19-32(33)35-34(39)25-30-17-9-10-18-31(30)36(35)41-37(28-15-7-4-8-16-28)40-38(41)29-23-21-27(22-24-29)26-13-5-3-6-14-26/h3-11,13-19,21-25,37H,12,20H2,1-2H3/p+1
InChIKeyIFBLJHZCIQAUSD-UHFFFAOYSA-O
MW529.71 g/mol
LogP9.29
Rot. Bonds4

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

3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium (PubChem CID 167195537) has the molecular formula C39H33N2+ and a molecular weight of 529.71 g/mol. Its IUPAC name is 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium.

Molecular Properties

Compound Name3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium
PubChem CID167195537
Molecular FormulaC39H33N2+
Molecular Weight529.71 g/mol
Exact Mass529.26
IUPAC Name3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium
SMILESCC1(C)C2=C(C=CCC2)c2c1cc1ccccc1c2[N+]1=C(c2ccc(-c3ccccc3)cc2)NC1c1ccccc1
InChIInChI=1S/C39H32N2/c1-39(2)33-20-12-11-19-32(33)35-34(39)25-30-17-9-10-18-31(30)36(35)41-37(28-15-7-4-8-16-28)40-38(41)29-23-21-27(22-24-29)26-13-5-3-6-14-26/h3-11,13-19,21-25,37H,12,20H2,1-2H3/p+1
InChIKeyIFBLJHZCIQAUSD-UHFFFAOYSA-O
XLogP9.29
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 59.29
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

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
9,9-dimethyl-N-naphthalen-1-yl-N-[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]naphthalen-1-yl]-7,8-dihydrofluoren-2-amine
CID 70894315
2-N-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-N,6-N,6-N-tris(9,9-dimethylfluoren-2-yl)-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 89189585
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2(7),3,9,11,13,15(23),16,18,20-decaene
CID 145199062
N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 68546573
9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(4-triphenylen-1-ylphenyl)phenyl]-7,8-dihydrofluoren-2-amine
CID 153357644
3,3-dimethyl-2-(2-methylcyclohexa-1,3-dien-1-yl)-1-phenylcyclopenta[a]naphthalene
CID 143254746
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole
CID 88901404
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine
CID 170139322
N-(4-carbazol-9-ylphenyl)-4-[4-[10-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)anthracen-9-yl]phenyl]-N-phenylaniline
CID 89196839
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-8,9-dihydroindeno[2,1-b]carbazole
CID 166914013
5-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-11,11-dimethyl-2-N,5-N-diphenyl-2-N-(4-phenylphenyl)benzo[b]fluorene-2,5-diamine
CID 134442738

Frequently Asked Questions

What is the IUPAC name of 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium?
The IUPAC name of 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) is 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium.
What is the SMILES notation for 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium?
The canonical SMILES for 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium is CC1(C)C2=C(C=CCC2)c2c1cc1ccccc1c2[N+]1=C(c2ccc(-c3ccccc3)cc2)NC1c1ccccc1.
What is the InChIKey of 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium?
The InChIKey is IFBLJHZCIQAUSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H32N2/c1-39(2)33-20-12-11-19-32(33)35-34(39)25-30-17-9-10-18-31(30)36(35)41-37(28-15-7-4-8-16-28)40-38(41)29-23-21-27(22-24-29)26-13-5-3-6-14-26/h3-11,13-19,21-25,37H,12,20H2,1-2H3/p+1.
What are the key properties of 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium?
3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium has a molecular weight of 529.71 g/mol, XLogP of 9.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-5-yl)-2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3-diazet-3-ium is sourced from PubChem (CID 167195537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).