[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide

C34H14F2N4S2 — CID 134381494

IUPAC[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide
SMILESN#C/N=c1/c2cc(-c3ccc(F)cc3)ccc2c2c1sc1c2sc2/c(=N\C#N)c3cc(-c4ccc(F)cc4)ccc3c21
InChIInChI=1S/C34H14F2N4S2/c35-21-7-1-17(2-8-21)19-5-11-23-25(13-19)29(39-15-37)31-27(23)33-34(41-31)28-24-12-6-20(18-3-9-22(36)10-4-18)14-26(24)30(40-16-38)32(28)42-33/h1-14H/b39-29-,40-30-
InChIKeyXUGSFYNWOBJXJG-LDIFZFAOSA-N
MW580.64 g/mol
LogP8.83
Rot. Bonds2

About [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide

[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide (PubChem CID 134381494) has the molecular formula C34H14F2N4S2 and a molecular weight of 580.64 g/mol. Its IUPAC name is [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide.

Molecular Properties

Compound Name[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide
PubChem CID134381494
Molecular FormulaC34H14F2N4S2
Molecular Weight580.64 g/mol
Exact Mass580.06
IUPAC Name[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide
SMILESN#C/N=c1/c2cc(-c3ccc(F)cc3)ccc2c2c1sc1c2sc2/c(=N\C#N)c3cc(-c4ccc(F)cc4)ccc3c21
InChIInChI=1S/C34H14F2N4S2/c35-21-7-1-17(2-8-21)19-5-11-23-25(13-19)29(39-15-37)31-27(23)33-34(41-31)28-24-12-6-20(18-3-9-22(36)10-4-18)14-26(24)30(40-16-38)32(28)42-33/h1-14H/b39-29-,40-30-
InChIKeyXUGSFYNWOBJXJG-LDIFZFAOSA-N
XLogP8.83
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 58.83
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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Frequently Asked Questions

What is the IUPAC name of [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide?
The IUPAC name of [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide (CID 134381494) is [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide.
What is the SMILES notation for [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide?
The canonical SMILES for [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide is N#C/N=c1/c2cc(-c3ccc(F)cc3)ccc2c2c1sc1c2sc2/c(=N\C#N)c3cc(-c4ccc(F)cc4)ccc3c21.
What is the InChIKey of [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide?
The InChIKey is XUGSFYNWOBJXJG-LDIFZFAOSA-N. The full InChI is InChI=1S/C34H14F2N4S2/c35-21-7-1-17(2-8-21)19-5-11-23-25(13-19)29(39-15-37)31-27(23)33-34(41-31)28-24-12-6-20(18-3-9-22(36)10-4-18)14-26(24)30(40-16-38)32(28)42-33/h1-14H/b39-29-,40-30-.
What are the key properties of [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide?
[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide has a molecular weight of 580.64 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide is sourced from PubChem (CID 134381494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).