2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium

C39H29N2O+ — CID 167196519

IUPAC2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium
SMILESCC1(C)c2ccccc2-c2c1cc1ccccc1c2[N+]1=C(c2ccc3c(c2)OC2=CC=CCC23)N=C1c1ccccc1
InChIInChI=1S/C39H29N2O/c1-39(2)31-18-10-8-17-30(31)35-32(39)22-25-14-6-7-15-27(25)36(35)41-37(24-12-4-3-5-13-24)40-38(41)26-20-21-29-28-16-9-11-19-33(28)42-34(29)23-26/h3-15,17-23,28H,16H2,1-2H3/q+1
InChIKeyUBWOSVRKENNPQT-UHFFFAOYSA-N
MW541.67 g/mol
LogP9.02
Rot. Bonds3

About 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium

2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium (PubChem CID 167196519) has the molecular formula C39H29N2O+ and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium.

Molecular Properties

Compound Name2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium
PubChem CID167196519
Molecular FormulaC39H29N2O+
Molecular Weight541.67 g/mol
Exact Mass541.23
IUPAC Name2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium
SMILESCC1(C)c2ccccc2-c2c1cc1ccccc1c2[N+]1=C(c2ccc3c(c2)OC2=CC=CCC23)N=C1c1ccccc1
InChIInChI=1S/C39H29N2O/c1-39(2)31-18-10-8-17-30(31)35-32(39)22-25-14-6-7-15-27(25)36(35)41-37(24-12-4-3-5-13-24)40-38(41)26-20-21-29-28-16-9-11-19-33(28)42-34(29)23-26/h3-15,17-23,28H,16H2,1-2H3/q+1
InChIKeyUBWOSVRKENNPQT-UHFFFAOYSA-N
XLogP9.02
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzo[c]phenanthren-5-yl-N-(9,9-dimethylfluoren-3-yl)-9,9a-dihydrodibenzofuran-3-amine
CID 170228260
N-[4-(9,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 170227433
11,11-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[a]fluoren-6-amine
CID 164929259
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
CID 164929236
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-2,6-diphenylpyridine
CID 165152145
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-11,11-dimethyl-N-[4-(4-phenylphenyl)phenyl]benzo[a]fluoren-6-amine
CID 164929320
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
N-(3,5-diphenylphenyl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
CID 164929438
N-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 164929419
1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium
CID 145377652
2-[4-(4a,11,11-trimethyl-11aH-benzo[b]fluoren-5-yl)phenyl]-N-(9,9-dimethyl-4b,5-dihydrofluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)-2H-pyrrol-5-amine
CID 134442782
7-(7,7-dimethyl-11,11a-dihydrobenzo[a]phenalen-4-yl)-4-phenylbenzo[a]anthracene
CID 171044967

Frequently Asked Questions

What is the IUPAC name of 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium?
The IUPAC name of 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium (CID 167196519) is 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium.
What is the SMILES notation for 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium?
The canonical SMILES for 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium is CC1(C)c2ccccc2-c2c1cc1ccccc1c2[N+]1=C(c2ccc3c(c2)OC2=CC=CCC23)N=C1c1ccccc1.
What is the InChIKey of 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium?
The InChIKey is UBWOSVRKENNPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N2O/c1-39(2)31-18-10-8-17-30(31)35-32(39)22-25-14-6-7-15-27(25)36(35)41-37(24-12-4-3-5-13-24)40-38(41)26-20-21-29-28-16-9-11-19-33(28)42-34(29)23-26/h3-15,17-23,28H,16H2,1-2H3/q+1.
What are the key properties of 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium?
2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium has a molecular weight of 541.67 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9a-dihydrodibenzofuran-3-yl)-1-(11,11-dimethylbenzo[b]fluoren-5-yl)-4-phenyl-1,3-diazet-1-ium is sourced from PubChem (CID 167196519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).