(2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile

C36H20N2O4S2 — CID 155766692

IUPAC(2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile
SMILESN#C/C=C1\c2cc(S(=O)(=O)c3ccccc3)ccc2-c2ccc3c(c21)/C(=C/C#N)c1cc(S(=O)(=O)c2ccccc2)ccc1-3
InChIInChI=1S/C36H20N2O4S2/c37-19-17-31-33-21-25(43(39,40)23-7-3-1-4-8-23)11-13-27(33)29-15-16-30-28-14-12-26(44(41,42)24-9-5-2-6-10-24)22-34(28)32(18-20-38)36(30)35(29)31/h1-18,21-22H/b31-17+,32-18+
InChIKeyQBEVIOIKLYEHNI-LTTYKRRRSA-N
MW608.70 g/mol
LogP7.22
Rot. Bonds4

About (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile

(2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile (PubChem CID 155766692) has the molecular formula C36H20N2O4S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile
PubChem CID155766692
Molecular FormulaC36H20N2O4S2
Molecular Weight608.70 g/mol
Exact Mass608.09
IUPAC Name(2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile
SMILESN#C/C=C1\c2cc(S(=O)(=O)c3ccccc3)ccc2-c2ccc3c(c21)/C(=C/C#N)c1cc(S(=O)(=O)c2ccccc2)ccc1-3
InChIInChI=1S/C36H20N2O4S2/c37-19-17-31-33-21-25(43(39,40)23-7-3-1-4-8-23)11-13-27(33)29-15-16-30-28-14-12-26(44(41,42)24-9-5-2-6-10-24)22-34(28)32(18-20-38)36(30)35(29)31/h1-18,21-22H/b31-17+,32-18+
InChIKeyQBEVIOIKLYEHNI-LTTYKRRRSA-N
XLogP7.22
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonylbenzene;formonitrile
CID 174749173
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CID 11027467
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CID 139501927
2-[2,4-bis(benzenesulfonyl)phenyl]benzenesulfonate
CID 23212003
4-(benzenesulfonyl)benzenesulfonyl bromide
CID 22438381
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
[4-(benzenesulfonyl)-2-formyloxyphenyl] formate
CID 129289359
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
2-(1,3-dioxoisoindol-2-yl)-5-[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindol-5-yl]sulfonylisoindole-1,3-dione
CID 3108913
1-bromo-4-(4-bromo-3-phenylphenyl)sulfonyl-2-phenylbenzene
CID 59266839
(Z)-2-[5-(benzenesulfonyl)-2-nitrophenyl]but-2-enenitrile
CID 10882010

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile (CID 155766692) is (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile is N#C/C=C1\c2cc(S(=O)(=O)c3ccccc3)ccc2-c2ccc3c(c21)/C(=C/C#N)c1cc(S(=O)(=O)c2ccccc2)ccc1-3.
What is the InChIKey of (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile?
The InChIKey is QBEVIOIKLYEHNI-LTTYKRRRSA-N. The full InChI is InChI=1S/C36H20N2O4S2/c37-19-17-31-33-21-25(43(39,40)23-7-3-1-4-8-23)11-13-27(33)29-15-16-30-28-14-12-26(44(41,42)24-9-5-2-6-10-24)22-34(28)32(18-20-38)36(30)35(29)31/h1-18,21-22H/b31-17+,32-18+.
What are the key properties of (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile?
(2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile has a molecular weight of 608.70 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(12E)-2,9-bis(benzenesulfonyl)-12-(cyanomethylidene)indeno[2,1-a]fluoren-11-ylidene]acetonitrile is sourced from PubChem (CID 155766692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).