[10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide

C34H18N4S2 — CID 139501646

IUPAC[10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
SMILESN#C/N=c1\c2cc(Sc3ccccc3)ccc2c2cc3c(cc12)/c(=N/C#N)c1cc(Sc2ccccc2)ccc13
InChIInChI=1S/C34H18N4S2/c35-19-37-33-29-15-23(39-21-7-3-1-4-8-21)11-13-25(29)27-17-28-26-14-12-24(40-22-9-5-2-6-10-22)16-30(26)34(38-20-36)32(28)18-31(27)33/h1-18H/b37-33+,38-34+
InChIKeyPODWORPPKIMUIJ-YEQLPCBTSA-N
MW546.68 g/mol
LogP8.24
Rot. Bonds4

About [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide

[10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide (PubChem CID 139501646) has the molecular formula C34H18N4S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
PubChem CID139501646
Molecular FormulaC34H18N4S2
Molecular Weight546.68 g/mol
Exact Mass546.10
IUPAC Name[10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
SMILESN#C/N=c1\c2cc(Sc3ccccc3)ccc2c2cc3c(cc12)/c(=N/C#N)c1cc(Sc2ccccc2)ccc13
InChIInChI=1S/C34H18N4S2/c35-19-37-33-29-15-23(39-21-7-3-1-4-8-21)11-13-25(29)27-17-28-26-14-12-24(40-22-9-5-2-6-10-22)16-30(26)34(38-20-36)32(28)18-31(27)33/h1-18H/b37-33+,38-34+
InChIKeyPODWORPPKIMUIJ-YEQLPCBTSA-N
XLogP8.24
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(10-cyanoimino-2,8-dinaphthalen-2-ylindeno[2,1-b]fluoren-12-ylidene)cyanamide
CID 88884274
acetonitrile;phenylsulfanylbenzene
CID 175483964
4-hydroxy-7-phenylsulfanylisoquinoline-1-carbonitrile
CID 141275216
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
[(6E)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123582649
5-phenylsulfanyl-2,1-benzoxazole-3-carbonitrile
CID 11064901
CID 66690055
CID 66690055
[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91155803
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123966900
[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 162567490
1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
CID 158378208

Frequently Asked Questions

What is the IUPAC name of [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide (CID 139501646) is [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide is N#C/N=c1\c2cc(Sc3ccccc3)ccc2c2cc3c(cc12)/c(=N/C#N)c1cc(Sc2ccccc2)ccc13.
What is the InChIKey of [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide?
The InChIKey is PODWORPPKIMUIJ-YEQLPCBTSA-N. The full InChI is InChI=1S/C34H18N4S2/c35-19-37-33-29-15-23(39-21-7-3-1-4-8-21)11-13-25(29)27-17-28-26-14-12-24(40-22-9-5-2-6-10-22)16-30(26)34(38-20-36)32(28)18-31(27)33/h1-18H/b37-33+,38-34+.
What are the key properties of [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide?
[10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide has a molecular weight of 546.68 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-cyanoimino-2,8-bis(phenylsulfanyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 139501646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).