7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]

C21H16ClF3N2 — CID 176762975

IUPAC7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]
SMILES[C-]#[N+]c1cc2[nH]c3c(Cl)cc(C(F)(F)F)cc3c2c2c1CC1(CCCC1)C2
InChIInChI=1S/C21H16ClF3N2/c1-26-16-8-17-18(14-10-20(9-13(14)16)4-2-3-5-20)12-6-11(21(23,24)25)7-15(22)19(12)27-17/h6-8,27H,2-5,9-10H2
InChIKeyGEMKRXZZUVOKCQ-UHFFFAOYSA-N
MW388.82 g/mol
LogP7.20
Rot. Bonds

About 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]

7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane] (PubChem CID 176762975) has the molecular formula C21H16ClF3N2 and a molecular weight of 388.82 g/mol. Its IUPAC name is 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane].

Molecular Properties

Compound Name7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]
PubChem CID176762975
Molecular FormulaC21H16ClF3N2
Molecular Weight388.82 g/mol
Exact Mass388.10
IUPAC Name7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]
SMILES[C-]#[N+]c1cc2[nH]c3c(Cl)cc(C(F)(F)F)cc3c2c2c1CC1(CCCC1)C2
InChIInChI=1S/C21H16ClF3N2/c1-26-16-8-17-18(14-10-20(9-13(14)16)4-2-3-5-20)12-6-11(21(23,24)25)7-15(22)19(12)27-17/h6-8,27H,2-5,9-10H2
InChIKeyGEMKRXZZUVOKCQ-UHFFFAOYSA-N
XLogP7.20
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.82
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]?
The IUPAC name of 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane] (CID 176762975) is 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane].
What is the SMILES notation for 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]?
The canonical SMILES for 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane] is [C-]#[N+]c1cc2[nH]c3c(Cl)cc(C(F)(F)F)cc3c2c2c1CC1(CCCC1)C2.
What is the InChIKey of 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]?
The InChIKey is GEMKRXZZUVOKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2/c1-26-16-8-17-18(14-10-20(9-13(14)16)4-2-3-5-20)12-6-11(21(23,24)25)7-15(22)19(12)27-17/h6-8,27H,2-5,9-10H2.
What are the key properties of 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane]?
7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane] has a molecular weight of 388.82 g/mol, XLogP of 7.20, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-isocyano-9-(trifluoromethyl)spiro[3,6-dihydro-1H-cyclopenta[c]carbazole-2,1'-cyclopentane] is sourced from PubChem (CID 176762975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).