11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C53H34OS — CID 167022348

IUPAC11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESC=Cc1c(/C=C\C)c2sc3ccccc3c2c2c1oc1cc(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)ccc12
InChIInChI=1S/C53H34OS/c1-3-15-43-36(4-2)52-50(51-45-25-11-12-27-47(45)55-53(43)51)44-29-28-34(31-46(44)54-52)33-18-13-19-35(30-33)48-39-21-7-9-23-41(39)49(42-24-10-8-22-40(42)48)38-26-14-17-32-16-5-6-20-37(32)38/h3-31H,2H2,1H3/b15-3-
InChIKeyXPOYWRSJBMEZGR-CQPUUCJISA-N
MW718.92 g/mol
LogP16.09
Rot. Bonds5

About 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 167022348) has the molecular formula C53H34OS and a molecular weight of 718.92 g/mol. Its IUPAC name is 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID167022348
Molecular FormulaC53H34OS
Molecular Weight718.92 g/mol
Exact Mass718.23
IUPAC Name11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESC=Cc1c(/C=C\C)c2sc3ccccc3c2c2c1oc1cc(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)ccc12
InChIInChI=1S/C53H34OS/c1-3-15-43-36(4-2)52-50(51-45-25-11-12-27-47(45)55-53(43)51)44-29-28-34(31-46(44)54-52)33-18-13-19-35(30-33)48-39-21-7-9-23-41(39)49(42-24-10-8-22-40(42)48)38-26-14-17-32-16-5-6-20-37(32)38/h3-31H,2H2,1H3/b15-3-
InChIKeyXPOYWRSJBMEZGR-CQPUUCJISA-N
XLogP16.09
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Related Compounds

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 129119884
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9-oxa-18-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 163470328
6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 163929828
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
CID 163727264
2-ethenyl-3-(2-methyldibenzothiophen-1-yl)-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-benzofuran
CID 167022287
7-ethenyl-1-[10-(3-phenylphenyl)anthracen-9-yl]-6-[(Z)-prop-1-enyl]dibenzofuran
CID 167085496
3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran
CID 122426185
3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran
CID 170224009
11-[10-(3,4-diphenylphenyl)anthracen-9-yl]-15-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene;11-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-15-(10-phenylanthracen-9-yl)-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene;11-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-15-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene;11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-15-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(24),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 164974984
7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzothiolo[3,2-b][1]benzofuran
CID 166872779
18-(10-dibenzothiophen-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503509

Frequently Asked Questions

What is the IUPAC name of 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 167022348) is 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is C=Cc1c(/C=C\C)c2sc3ccccc3c2c2c1oc1cc(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)ccc12.
What is the InChIKey of 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is XPOYWRSJBMEZGR-CQPUUCJISA-N. The full InChI is InChI=1S/C53H34OS/c1-3-15-43-36(4-2)52-50(51-45-25-11-12-27-47(45)55-53(43)51)44-29-28-34(31-46(44)54-52)33-18-13-19-35(30-33)48-39-21-7-9-23-41(39)49(42-24-10-8-22-40(42)48)38-26-14-17-32-16-5-6-20-37(32)38/h3-31H,2H2,1H3/b15-3-.
What are the key properties of 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 718.92 g/mol, XLogP of 16.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 167022348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).