12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene

C32H23NS — CID 142294395

IUPAC12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene
SMILESC1=Cc2cc3c4cc5c(cc4n(-c4cccc6c4C=CCC6)c3cc2CC1)sc1ccccc15
InChIInChI=1S/C32H23NS/c1-2-10-22-17-29-25(16-21(22)9-1)26-18-27-24-13-5-6-15-31(24)34-32(27)19-30(26)33(29)28-14-7-11-20-8-3-4-12-23(20)28/h1,4-7,9,11-19H,2-3,8,10H2
InChIKeyQWOAGDJQFOQWLE-UHFFFAOYSA-N
MW453.61 g/mol
LogP9.07
Rot. Bonds1

About 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene

12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene (PubChem CID 142294395) has the molecular formula C32H23NS and a molecular weight of 453.61 g/mol. Its IUPAC name is 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene.

Molecular Properties

Compound Name12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene
PubChem CID142294395
Molecular FormulaC32H23NS
Molecular Weight453.61 g/mol
Exact Mass453.16
IUPAC Name12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene
SMILESC1=Cc2cc3c4cc5c(cc4n(-c4cccc6c4C=CCC6)c3cc2CC1)sc1ccccc15
InChIInChI=1S/C32H23NS/c1-2-10-22-17-29-25(16-21(22)9-1)26-18-27-24-13-5-6-15-31(24)34-32(27)19-30(26)33(29)28-14-7-11-20-8-3-4-12-23(20)28/h1,4-7,9,11-19H,2-3,8,10H2
InChIKeyQWOAGDJQFOQWLE-UHFFFAOYSA-N
XLogP9.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene?
The IUPAC name of 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene (CID 142294395) is 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene.
What is the SMILES notation for 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene?
The canonical SMILES for 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene is C1=Cc2cc3c4cc5c(cc4n(-c4cccc6c4C=CCC6)c3cc2CC1)sc1ccccc15.
What is the InChIKey of 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene?
The InChIKey is QWOAGDJQFOQWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NS/c1-2-10-22-17-29-25(16-21(22)9-1)26-18-27-24-13-5-6-15-31(24)34-32(27)19-30(26)33(29)28-14-7-11-20-8-3-4-12-23(20)28/h1,4-7,9,11-19H,2-3,8,10H2.
What are the key properties of 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene?
12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene has a molecular weight of 453.61 g/mol, XLogP of 9.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene is sourced from PubChem (CID 142294395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).