15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C27H17NS — CID 142739360

IUPAC15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(C2c3ccccc3-c3sc4c(ccc5c6ccccc6[nH]c54)c32)cc1
InChIInChI=1S/C27H17NS/c1-2-8-16(9-3-1)23-18-11-4-5-12-20(18)26-24(23)21-15-14-19-17-10-6-7-13-22(17)28-25(19)27(21)29-26/h1-15,23,28H
InChIKeyRHULFOYTVIFOPP-UHFFFAOYSA-N
MW387.51 g/mol
LogP7.70
Rot. Bonds1

About 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 142739360) has the molecular formula C27H17NS and a molecular weight of 387.51 g/mol. Its IUPAC name is 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID142739360
Molecular FormulaC27H17NS
Molecular Weight387.51 g/mol
Exact Mass387.11
IUPAC Name15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(C2c3ccccc3-c3sc4c(ccc5c6ccccc6[nH]c54)c32)cc1
InChIInChI=1S/C27H17NS/c1-2-8-16(9-3-1)23-18-11-4-5-12-20(18)26-24(23)21-15-14-19-17-10-6-7-13-22(17)28-25(19)27(21)29-26/h1-15,23,28H
InChIKeyRHULFOYTVIFOPP-UHFFFAOYSA-N
XLogP7.70
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 142739360) is 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is c1ccc(C2c3ccccc3-c3sc4c(ccc5c6ccccc6[nH]c54)c32)cc1.
What is the InChIKey of 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is RHULFOYTVIFOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NS/c1-2-8-16(9-3-1)23-18-11-4-5-12-20(18)26-24(23)21-15-14-19-17-10-6-7-13-22(17)28-25(19)27(21)29-26/h1-15,23,28H.
What are the key properties of 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 387.51 g/mol, XLogP of 7.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 142739360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).