2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene

C36H18S3 — CID 102076695

IUPAC2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene
SMILESC(c1cccs1)=c1c2ccc3c(=Cc4cccs4)c4ccc5c(=Cc6cccs6)c6ccc1c1c2c3c4c5c61
InChIInChI=1S/C36H18S3/c1-4-19(37-13-1)16-28-22-7-9-24-29(17-20-5-2-14-38-20)26-11-12-27-30(18-21-6-3-15-39-21)25-10-8-23(28)32-31(22)33(24)35(26)36(27)34(25)32/h1-18H/b28-16-,29-17+,30-18-
InChIKeyKDJDLPKIIMYLAS-VVTRQROOSA-N
MW546.74 g/mol
LogP8.75
Rot. Bonds3

About 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene

2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene (PubChem CID 102076695) has the molecular formula C36H18S3 and a molecular weight of 546.74 g/mol. Its IUPAC name is 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene.

Molecular Properties

Compound Name2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene
PubChem CID102076695
Molecular FormulaC36H18S3
Molecular Weight546.74 g/mol
Exact Mass546.06
IUPAC Name2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene
SMILESC(c1cccs1)=c1c2ccc3c(=Cc4cccs4)c4ccc5c(=Cc6cccs6)c6ccc1c1c2c3c4c5c61
InChIInChI=1S/C36H18S3/c1-4-19(37-13-1)16-28-22-7-9-24-29(17-20-5-2-14-38-20)26-11-12-27-30(18-21-6-3-15-39-21)25-10-8-23(28)32-31(22)33(24)35(26)36(27)34(25)32/h1-18H/b28-16-,29-17+,30-18-
InChIKeyKDJDLPKIIMYLAS-VVTRQROOSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene with MolForge

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Related Compounds

2-[[2-(thiophen-2-ylmethylidene)cyclohexylidene]methyl]thiophene
CID 139178721
(3E,6E)-2,5-dimethoxy-3,6-bis(thiophen-2-ylmethylidene)pyrazine
CID 177420875
4-(thiophen-2-ylmethylidene)piperidine
CID 79880613
2-(thiophen-2-ylmethylidene)-1,3-dithiane
CID 15208498
(2E,5Z)-2,5-bis(thiophen-2-ylmethylidene)thiophene 1,1-dioxide
CID 22845216
(E)-2-thiophen-2-ylethenol
CID 89297537
thiophene-2-carbaldehyde;hydrobromide
CID 20535828
trimethyl(2-thiophen-2-ylethenoxy)silane
CID 72819542
chloro(thiophen-2-ylmethylidene)ruthenium
CID 140886548
(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
CID 5371572
9H-carbazole;thiophene-2-carbaldehyde
CID 174706827
(Z)-2-fluoro-3-thiophen-2-ylprop-2-en-1-ol
CID 58434635

Frequently Asked Questions

What is the IUPAC name of 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene?
The IUPAC name of 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene (CID 102076695) is 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene.
What is the SMILES notation for 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene?
The canonical SMILES for 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene is C(c1cccs1)=c1c2ccc3c(=Cc4cccs4)c4ccc5c(=Cc6cccs6)c6ccc1c1c2c3c4c5c61.
What is the InChIKey of 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene?
The InChIKey is KDJDLPKIIMYLAS-VVTRQROOSA-N. The full InChI is InChI=1S/C36H18S3/c1-4-19(37-13-1)16-28-22-7-9-24-29(17-20-5-2-14-38-20)26-11-12-27-30(18-21-6-3-15-39-21)25-10-8-23(28)32-31(22)33(24)35(26)36(27)34(25)32/h1-18H/b28-16-,29-17+,30-18-.
What are the key properties of 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene?
2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene has a molecular weight of 546.74 g/mol, XLogP of 8.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10,21-bis(thiophen-2-ylmethylidene)-5-heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaenylidene]methyl]thiophene is sourced from PubChem (CID 102076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).