10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine

C34H24N3+ — CID 163464217

IUPAC10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine
SMILESC1=NC2c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)-c5ccccc5[NH2+]6)c4)ccc3C2N=C1
InChIInChI=1S/C34H23N3/c1-2-10-27-25(8-1)29-19-23(12-14-28(29)34-33(27)35-16-17-36-34)21-6-5-7-22(18-21)24-13-15-32-30(20-24)26-9-3-4-11-31(26)37-32/h1-20,33-34,37H/p+1
InChIKeyBRDRXHLJIVGFSI-UHFFFAOYSA-O
MW474.59 g/mol
LogP7.45
Rot. Bonds2

About 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine

10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine (PubChem CID 163464217) has the molecular formula C34H24N3+ and a molecular weight of 474.59 g/mol. Its IUPAC name is 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine
PubChem CID163464217
Molecular FormulaC34H24N3+
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine
SMILESC1=NC2c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)-c5ccccc5[NH2+]6)c4)ccc3C2N=C1
InChIInChI=1S/C34H23N3/c1-2-10-27-25(8-1)29-19-23(12-14-28(29)34-33(27)35-16-17-36-34)21-6-5-7-22(18-21)24-13-15-32-30(20-24)26-9-3-4-11-31(26)37-32/h1-20,33-34,37H/p+1
InChIKeyBRDRXHLJIVGFSI-UHFFFAOYSA-O
XLogP7.45
TPSA41.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine?
The IUPAC name of 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine (CID 163464217) is 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine is C1=NC2c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)-c5ccccc5[NH2+]6)c4)ccc3C2N=C1.
What is the InChIKey of 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine?
The InChIKey is BRDRXHLJIVGFSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H23N3/c1-2-10-27-25(8-1)29-19-23(12-14-28(29)34-33(27)35-16-17-36-34)21-6-5-7-22(18-21)24-13-15-32-30(20-24)26-9-3-4-11-31(26)37-32/h1-20,33-34,37H/p+1.
What are the key properties of 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine?
10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine has a molecular weight of 474.59 g/mol, XLogP of 7.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(9H-carbazol-9-ium-3-yl)phenyl]-4a,12b-dihydrophenanthro[9,10-b]pyrazine is sourced from PubChem (CID 163464217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).