1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium

C31H31N2+ — CID 123292633

IUPAC1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium
SMILESCC1(C)c2cc(N3CCc4ccc5c(c43)-c3ccccc3[N+]5(C)C)ccc2C2C=CC=CC21
InChIInChI=1S/C31H31N2/c1-31(2)25-11-7-5-9-22(25)23-15-14-21(19-26(23)31)32-18-17-20-13-16-28-29(30(20)32)24-10-6-8-12-27(24)33(28,3)4/h5-16,19,22,25H,17-18H2,1-4H3/q+1
InChIKeyHPLBYNQIZGGXCH-UHFFFAOYSA-N
MW431.60 g/mol
LogP7.38
Rot. Bonds1

About 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium

1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium (PubChem CID 123292633) has the molecular formula C31H31N2+ and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium.

Molecular Properties

Compound Name1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium
PubChem CID123292633
Molecular FormulaC31H31N2+
Molecular Weight431.60 g/mol
Exact Mass431.25
IUPAC Name1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium
SMILESCC1(C)c2cc(N3CCc4ccc5c(c43)-c3ccccc3[N+]5(C)C)ccc2C2C=CC=CC21
InChIInChI=1S/C31H31N2/c1-31(2)25-11-7-5-9-22(25)23-15-14-21(19-26(23)31)32-18-17-20-13-16-28-29(30(20)32)24-10-6-8-12-27(24)33(28,3)4/h5-16,19,22,25H,17-18H2,1-4H3/q+1
InChIKeyHPLBYNQIZGGXCH-UHFFFAOYSA-N
XLogP7.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,9,9-trimethyl-4a,9a-dihydrofluorene
CID 142301822
1-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-10-(9,9-dimethyl-7,8-dihydrofluoren-3-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine
CID 89111159
CID 163533326
CID 163533326
3-[(E)-2-[4-[7'-[4-[(E)-2-[9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)carbazol-3-yl]ethenyl]phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yl]phenyl]ethenyl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 89093973
9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-3-[4-[(E)-2-[4-[7'-[4-[(E)-prop-1-enyl]phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yl]phenyl]ethenyl]phenyl]carbazole
CID 89093963
5-[9-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)phenyl]-10-(9,9-dimethylfluoren-2-yl)-6-(10-methylphenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 89111390
9-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-2,3-di(ethylidene)-6-naphthalen-2-ylnaphthalen-1-yl]phenanthrene
CID 91436051
9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-3-[(E)-2-[4-[7'-(7'-methylspiro[cyclopentane-1,9'-fluorene]-2'-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]ethenyl]carbazole
CID 89093907
12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134222277
5-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-16-(9,9-dimethylfluoren-2-yl)-8,13-dioxahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 70923500
N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-(18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-12-yl)fluoren-2-amine
CID 153201298
10-butan-2-yl-14,24,24-trimethyl-14-azahexacyclo[13.11.0.02,7.08,13.017,25.018,23]hexacosa-1(26),2,4,6,8(13),9,11,15,17(25),19,21-undecaene
CID 144559282

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium?
The IUPAC name of 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium (CID 123292633) is 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium.
What is the SMILES notation for 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium?
The canonical SMILES for 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium is CC1(C)c2cc(N3CCc4ccc5c(c43)-c3ccccc3[N+]5(C)C)ccc2C2C=CC=CC21.
What is the InChIKey of 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium?
The InChIKey is HPLBYNQIZGGXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2/c1-31(2)25-11-7-5-9-22(25)23-15-14-21(19-26(23)31)32-18-17-20-13-16-28-29(30(20)32)24-10-6-8-12-27(24)33(28,3)4/h5-16,19,22,25H,17-18H2,1-4H3/q+1.
What are the key properties of 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium?
1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium has a molecular weight of 431.60 g/mol, XLogP of 7.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6,6-dimethyl-2,3-dihydropyrrolo[3,2-c]carbazol-6-ium is sourced from PubChem (CID 123292633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).