3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole

C34H22N4O5 — CID 101244726

IUPAC3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole
SMILESO=[N+]([O-])C(=C1C=C(/C=C/c2ccc3[nH]c4ccccc4c3c2)OC(/C=C/c2ccc3[nH]c4ccccc4c3c2)=C1)[N+](=O)[O-]
InChIInChI=1S/C34H22N4O5/c39-37(40)34(38(41)42)23-19-24(13-9-21-11-15-32-28(17-21)26-5-1-3-7-30(26)35-32)43-25(20-23)14-10-22-12-16-33-29(18-22)27-6-2-4-8-31(27)36-33/h1-20,35-36H/b13-9+,14-10+
InChIKeySGVZZBHDVUWKAN-UTLPMFLDSA-N
MW566.57 g/mol
LogP8.25
Rot. Bonds6

About 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole

3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole (PubChem CID 101244726) has the molecular formula C34H22N4O5 and a molecular weight of 566.57 g/mol. Its IUPAC name is 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole.

Molecular Properties

Compound Name3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole
PubChem CID101244726
Molecular FormulaC34H22N4O5
Molecular Weight566.57 g/mol
Exact Mass566.16
IUPAC Name3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole
SMILESO=[N+]([O-])C(=C1C=C(/C=C/c2ccc3[nH]c4ccccc4c3c2)OC(/C=C/c2ccc3[nH]c4ccccc4c3c2)=C1)[N+](=O)[O-]
InChIInChI=1S/C34H22N4O5/c39-37(40)34(38(41)42)23-19-24(13-9-21-11-15-32-28(17-21)26-5-1-3-7-30(26)35-32)43-25(20-23)14-10-22-12-16-33-29(18-22)27-6-2-4-8-31(27)36-33/h1-20,35-36H/b13-9+,14-10+
InChIKeySGVZZBHDVUWKAN-UTLPMFLDSA-N
XLogP8.25
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-[4-[(Z)-2-(9H-carbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]-9H-carbazole
CID 163731823
9H-carbazol-3-ylmethylidenehydrazine
CID 70404391
tert-butyl (E)-3-(9H-carbazol-3-yl)prop-2-enoate
CID 11551058
3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170807174
3-[2-[(E)-2-(9H-carbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
CID 72707502
4-(9H-carbazol-2-yl)but-3-en-1-ol
CID 170477509
CID 119077143
CID 119077143
2,2-bis(9H-carbazol-3-yl)acetamide
CID 171509526
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
2,16-dioxa-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
CID 126567892
9H-carbazole;9H-carbazole-3,6-diamine
CID 161182207
9H-carbazole
CID 66668984

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole?
The IUPAC name of 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole (CID 101244726) is 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole.
What is the SMILES notation for 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole?
The canonical SMILES for 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole is O=[N+]([O-])C(=C1C=C(/C=C/c2ccc3[nH]c4ccccc4c3c2)OC(/C=C/c2ccc3[nH]c4ccccc4c3c2)=C1)[N+](=O)[O-].
What is the InChIKey of 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole?
The InChIKey is SGVZZBHDVUWKAN-UTLPMFLDSA-N. The full InChI is InChI=1S/C34H22N4O5/c39-37(40)34(38(41)42)23-19-24(13-9-21-11-15-32-28(17-21)26-5-1-3-7-30(26)35-32)43-25(20-23)14-10-22-12-16-33-29(18-22)27-6-2-4-8-31(27)36-33/h1-20,35-36H/b13-9+,14-10+.
What are the key properties of 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole?
3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole has a molecular weight of 566.57 g/mol, XLogP of 8.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[6-[(E)-2-(9H-carbazol-3-yl)ethenyl]-4-(dinitromethylidene)pyran-2-yl]ethenyl]-9H-carbazole is sourced from PubChem (CID 101244726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).