11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene

C47H36OS — CID 129305455

IUPAC11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene
SMILESCC1CC2=C(C=C1c1cccc3ccccc13)c1ccccc1C1C3=C(SCC3)C(c3ccc(-c4ccccc4)c4ccccc34)=CC1O2
InChIInChI=1S/C47H36OS/c1-29-26-44-42(27-41(29)35-21-11-15-31-14-5-6-16-32(31)35)37-19-9-10-20-39(37)46-40-24-25-49-47(40)43(28-45(46)48-44)38-23-22-33(30-12-3-2-4-13-30)34-17-7-8-18-36(34)38/h2-23,27-29,45-46H,24-26H2,1H3
InChIKeyZJRLMFHBOWTCML-UHFFFAOYSA-N
MW648.87 g/mol
LogP12.47
Rot. Bonds3

About 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene

11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene (PubChem CID 129305455) has the molecular formula C47H36OS and a molecular weight of 648.87 g/mol. Its IUPAC name is 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene.

Molecular Properties

Compound Name11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene
PubChem CID129305455
Molecular FormulaC47H36OS
Molecular Weight648.87 g/mol
Exact Mass648.25
IUPAC Name11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene
SMILESCC1CC2=C(C=C1c1cccc3ccccc13)c1ccccc1C1C3=C(SCC3)C(c3ccc(-c4ccccc4)c4ccccc34)=CC1O2
InChIInChI=1S/C47H36OS/c1-29-26-44-42(27-41(29)35-21-11-15-31-14-5-6-16-32(31)35)37-19-9-10-20-39(37)46-40-24-25-49-47(40)43(28-45(46)48-44)38-23-22-33(30-12-3-2-4-13-30)34-17-7-8-18-36(34)38/h2-23,27-29,45-46H,24-26H2,1H3
InChIKeyZJRLMFHBOWTCML-UHFFFAOYSA-N
XLogP12.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene?
The IUPAC name of 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene (CID 129305455) is 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene.
What is the SMILES notation for 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene?
The canonical SMILES for 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene is CC1CC2=C(C=C1c1cccc3ccccc13)c1ccccc1C1C3=C(SCC3)C(c3ccc(-c4ccccc4)c4ccccc34)=CC1O2.
What is the InChIKey of 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene?
The InChIKey is ZJRLMFHBOWTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36OS/c1-29-26-44-42(27-41(29)35-21-11-15-31-14-5-6-16-32(31)35)37-19-9-10-20-39(37)46-40-24-25-49-47(40)43(28-45(46)48-44)38-23-22-33(30-12-3-2-4-13-30)34-17-7-8-18-36(34)38/h2-23,27-29,45-46H,24-26H2,1H3.
What are the key properties of 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene?
11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene has a molecular weight of 648.87 g/mol, XLogP of 12.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-naphthalen-1-yl-17-(4-phenylnaphthalen-1-yl)-14-oxa-19-thiapentacyclo[13.7.0.02,7.08,13.018,22]docosa-2,4,6,8(13),9,16,18(22)-heptaene is sourced from PubChem (CID 129305455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).