10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine

C34H12F6N4 — CID 58518254

IUPAC10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2cc3c(cc12)/c(=N/[N+]#[C-])c1cc(-c2cc(F)c(F)c(F)c2)ccc13
InChIInChI=1S/C34H12F6N4/c1-41-43-33-23-7-15(17-9-27(35)31(39)28(36)10-17)3-5-19(23)21-13-22-20-6-4-16(18-11-29(37)32(40)30(38)12-18)8-24(20)34(44-42-2)26(22)14-25(21)33/h3-14H/b43-33-,44-34+
InChIKeyLFFNIVIOYBMVBA-ARMJZBMLSA-N
MW590.49 g/mol
LogP8.81
Rot. Bonds2

About 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine

10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine (PubChem CID 58518254) has the molecular formula C34H12F6N4 and a molecular weight of 590.49 g/mol. Its IUPAC name is 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine.

Molecular Properties

Compound Name10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine
PubChem CID58518254
Molecular FormulaC34H12F6N4
Molecular Weight590.49 g/mol
Exact Mass590.10
IUPAC Name10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2cc3c(cc12)/c(=N/[N+]#[C-])c1cc(-c2cc(F)c(F)c(F)c2)ccc13
InChIInChI=1S/C34H12F6N4/c1-41-43-33-23-7-15(17-9-27(35)31(39)28(36)10-17)3-5-19(23)21-13-22-20-6-4-16(18-11-29(37)32(40)30(38)12-18)8-24(20)34(44-42-2)26(22)14-25(21)33/h3-14H/b43-33-,44-34+
InChIKeyLFFNIVIOYBMVBA-ARMJZBMLSA-N
XLogP8.81
TPSA33.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.49
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine?
The IUPAC name of 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine (CID 58518254) is 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine.
What is the SMILES notation for 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine?
The canonical SMILES for 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine is [C-]#[N+]/N=c1/c2cc(-c3cc(F)c(F)c(F)c3)ccc2c2cc3c(cc12)/c(=N/[N+]#[C-])c1cc(-c2cc(F)c(F)c(F)c2)ccc13.
What is the InChIKey of 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine?
The InChIKey is LFFNIVIOYBMVBA-ARMJZBMLSA-N. The full InChI is InChI=1S/C34H12F6N4/c1-41-43-33-23-7-15(17-9-27(35)31(39)28(36)10-17)3-5-19(23)21-13-22-20-6-4-16(18-11-29(37)32(40)30(38)12-18)8-24(20)34(44-42-2)26(22)14-25(21)33/h3-14H/b43-33-,44-34+.
What are the key properties of 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine?
10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine has a molecular weight of 590.49 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N,12-N-diisocyano-2,8-bis(3,4,5-trifluorophenyl)indeno[2,1-b]fluorene-10,12-diimine is sourced from PubChem (CID 58518254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).