5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene

C27H19N3S — CID 146651451

IUPAC5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
SMILESC=Cc1c(/C=C\C)sc2c1c1nccnc1c1c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C27H19N3S/c1-3-10-21-18(4-2)23-25-24(28-15-16-29-25)22-19-13-8-9-14-20(19)30(26(22)27(23)31-21)17-11-6-5-7-12-17/h3-16H,2H2,1H3/b10-3-
InChIKeyAFLKLCIEDHZLQO-KMKOMSMNSA-N
MW417.54 g/mol
LogP7.62
Rot. Bonds3

About 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene

5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene (PubChem CID 146651451) has the molecular formula C27H19N3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
PubChem CID146651451
Molecular FormulaC27H19N3S
Molecular Weight417.54 g/mol
Exact Mass417.13
IUPAC Name5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
SMILESC=Cc1c(/C=C\C)sc2c1c1nccnc1c1c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C27H19N3S/c1-3-10-21-18(4-2)23-25-24(28-15-16-29-25)22-19-13-8-9-14-20(19)30(26(22)27(23)31-21)17-11-6-5-7-12-17/h3-16H,2H2,1H3/b10-3-
InChIKeyAFLKLCIEDHZLQO-KMKOMSMNSA-N
XLogP7.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene with MolForge

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Related Compounds

13-ethenyl-9,14,23-triphenyl-12-[(Z)-prop-1-enyl]-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1,3,5,7,10,12,15,17,19,21-decaene
CID 144536744
4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146385654
3,24-diphenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122523763
6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene
CID 154992100
10-ethenyl-5-phenyl-9-[(Z)-prop-1-enyl]thieno[2,3-j]phenanthridin-6-one
CID 154979971
14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 155257227
ethane;6-ethenyl-5-[(Z)-prop-1-enyl]benzo[f]quinoxaline
CID 145189562
2-ethenyl-1,10-diphenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-a]carbazole
CID 138736833
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
21-phenyl-9-pyridin-2-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635006
1-[2-ethenyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]-9-phenylcarbazole
CID 170226579
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
The IUPAC name of 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene (CID 146651451) is 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene.
What is the SMILES notation for 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
The canonical SMILES for 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene is C=Cc1c(/C=C\C)sc2c1c1nccnc1c1c3ccccc3n(-c3ccccc3)c21.
What is the InChIKey of 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
The InChIKey is AFLKLCIEDHZLQO-KMKOMSMNSA-N. The full InChI is InChI=1S/C27H19N3S/c1-3-10-21-18(4-2)23-25-24(28-15-16-29-25)22-19-13-8-9-14-20(19)30(26(22)27(23)31-21)17-11-6-5-7-12-17/h3-16H,2H2,1H3/b10-3-.
What are the key properties of 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene?
5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene has a molecular weight of 417.54 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene is sourced from PubChem (CID 146651451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).