17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene

C46H38OS — CID 129311905

IUPAC17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene
SMILESC1=CC(c2ccc(C3=CC4OC5=C(CC(c6cccc7ccccc67)CC5)C5=C(C=CCC5)C4c4ccsc43)c3ccccc23)=CCC1
InChIInChI=1S/C46H38OS/c1-2-11-29(12-3-1)34-22-23-38(36-17-7-6-16-35(34)36)42-28-44-45(40-25-26-48-46(40)42)39-19-9-8-18-37(39)41-27-31(21-24-43(41)47-44)33-20-10-14-30-13-4-5-15-32(30)33/h2,4-7,9-17,19-20,22-23,25-26,28,31,44-45H,1,3,8,18,21,24,27H2
InChIKeyRUKTZIATRZJHOS-UHFFFAOYSA-N
MW638.88 g/mol
LogP12.58
Rot. Bonds3

About 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene

17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene (PubChem CID 129311905) has the molecular formula C46H38OS and a molecular weight of 638.88 g/mol. Its IUPAC name is 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene.

Molecular Properties

Compound Name17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene
PubChem CID129311905
Molecular FormulaC46H38OS
Molecular Weight638.88 g/mol
Exact Mass638.26
IUPAC Name17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene
SMILESC1=CC(c2ccc(C3=CC4OC5=C(CC(c6cccc7ccccc67)CC5)C5=C(C=CCC5)C4c4ccsc43)c3ccccc23)=CCC1
InChIInChI=1S/C46H38OS/c1-2-11-29(12-3-1)34-22-23-38(36-17-7-6-16-35(34)36)42-28-44-45(40-25-26-48-46(40)42)39-19-9-8-18-37(39)41-27-31(21-24-43(41)47-44)33-20-10-14-30-13-4-5-15-32(30)33/h2,4-7,9-17,19-20,22-23,25-26,28,31,44-45H,1,3,8,18,21,24,27H2
InChIKeyRUKTZIATRZJHOS-UHFFFAOYSA-N
XLogP12.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene?
The IUPAC name of 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene (CID 129311905) is 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene.
What is the SMILES notation for 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene?
The canonical SMILES for 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene is C1=CC(c2ccc(C3=CC4OC5=C(CC(c6cccc7ccccc67)CC5)C5=C(C=CCC5)C4c4ccsc43)c3ccccc23)=CCC1.
What is the InChIKey of 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene?
The InChIKey is RUKTZIATRZJHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38OS/c1-2-11-29(12-3-1)34-22-23-38(36-17-7-6-16-35(34)36)42-28-44-45(40-25-26-48-46(40)42)39-19-9-8-18-37(39)41-27-31(21-24-43(41)47-44)33-20-10-14-30-13-4-5-15-32(30)33/h2,4-7,9-17,19-20,22-23,25-26,28,31,44-45H,1,3,8,18,21,24,27H2.
What are the key properties of 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene?
17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene has a molecular weight of 638.88 g/mol, XLogP of 12.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-10-naphthalen-1-yl-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2(7),3,8(13),16,18(22),20-hexaene is sourced from PubChem (CID 129311905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).