17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

C37H23NS — CID 142370134

IUPAC17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESC=Cc1c(C=C)c2cc(-c3ccc4c(c3)nc3c5c(cccc54)Sc4ccccc4-3)ccc2c2ccccc12
InChIInChI=1S/C37H23NS/c1-3-24-25(4-2)32-20-22(16-18-28(32)27-11-6-5-10-26(24)27)23-17-19-29-30-13-9-15-35-36(30)37(38-33(29)21-23)31-12-7-8-14-34(31)39-35/h3-21H,1-2H2
InChIKeyYLICAQVIELOALE-UHFFFAOYSA-N
MW513.67 g/mol
LogP10.78
Rot. Bonds3

About 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene

17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (PubChem CID 142370134) has the molecular formula C37H23NS and a molecular weight of 513.67 g/mol. Its IUPAC name is 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
PubChem CID142370134
Molecular FormulaC37H23NS
Molecular Weight513.67 g/mol
Exact Mass513.16
IUPAC Name17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
SMILESC=Cc1c(C=C)c2cc(-c3ccc4c(c3)nc3c5c(cccc54)Sc4ccccc4-3)ccc2c2ccccc12
InChIInChI=1S/C37H23NS/c1-3-24-25(4-2)32-20-22(16-18-28(32)27-11-6-5-10-26(24)27)23-17-19-29-30-13-9-15-35-36(30)37(38-33(29)21-23)31-12-7-8-14-34(31)39-35/h3-21H,1-2H2
InChIKeyYLICAQVIELOALE-UHFFFAOYSA-N
XLogP10.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene with MolForge

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Related Compounds

9,10-bis(ethenyl)-6-(3-phenanthren-9-ylphenyl)-2-phenylphenanthrene
CID 143742613
2-triphenylen-1-yl-3-triphenylen-2-ylquinoxaline
CID 154589142
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,10-bis(ethenyl)phenanthren-2-amine
CID 134444644
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
15-[3-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297167
1,2-bis(ethenyl)-9-[6-(6-phenanthren-3-ylnaphthalen-2-yl)naphthalen-2-yl]chrysene
CID 144673774
2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 139517765
7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene
CID 88923796
diphenyl-[4-(21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]-17-yl)phenyl]phosphane
CID 146615788
15-[9-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297889
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene];21-phenyl-17-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
CID 165094257

Frequently Asked Questions

What is the IUPAC name of 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The IUPAC name of 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene (CID 142370134) is 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene.
What is the SMILES notation for 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The canonical SMILES for 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is C=Cc1c(C=C)c2cc(-c3ccc4c(c3)nc3c5c(cccc54)Sc4ccccc4-3)ccc2c2ccccc12.
What is the InChIKey of 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
The InChIKey is YLICAQVIELOALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NS/c1-3-24-25(4-2)32-20-22(16-18-28(32)27-11-6-5-10-26(24)27)23-17-19-29-30-13-9-15-35-36(30)37(38-33(29)21-23)31-12-7-8-14-34(31)39-35/h3-21H,1-2H2.
What are the key properties of 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene?
17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene has a molecular weight of 513.67 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[9,10-bis(ethenyl)phenanthren-2-yl]-8-thia-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene is sourced from PubChem (CID 142370134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).