15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene

C30H29NS — CID 135242710

IUPAC15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
SMILESCCCCCCCCn1c2ccccc2c2ccc3c(ccc4c5ccccc5sc43)c21
InChIInChI=1S/C30H29NS/c1-2-3-4-5-6-11-20-31-27-14-9-7-12-21(27)23-16-19-26-24(29(23)31)17-18-25-22-13-8-10-15-28(22)32-30(25)26/h7-10,12-19H,2-6,11,20H2,1H3
InChIKeyVLHUGCXURPHOOJ-UHFFFAOYSA-N
MW435.64 g/mol
LogP9.68
Rot. Bonds7

About 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene

15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene (PubChem CID 135242710) has the molecular formula C30H29NS and a molecular weight of 435.64 g/mol. Its IUPAC name is 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
PubChem CID135242710
Molecular FormulaC30H29NS
Molecular Weight435.64 g/mol
Exact Mass435.20
IUPAC Name15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
SMILESCCCCCCCCn1c2ccccc2c2ccc3c(ccc4c5ccccc5sc43)c21
InChIInChI=1S/C30H29NS/c1-2-3-4-5-6-11-20-31-27-14-9-7-12-21(27)23-16-19-26-24(29(23)31)17-18-25-22-13-8-10-15-28(22)32-30(25)26/h7-10,12-19H,2-6,11,20H2,1H3
InChIKeyVLHUGCXURPHOOJ-UHFFFAOYSA-N
XLogP9.68
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242745
15-ethyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242724
15-octyl-6,18-bis(4-phenylphenyl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242771
6,18-dinaphthalen-2-yl-15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242770
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
benzene;9-octylcarbazole
CID 175067369
9-octylcarbazol-1-ol
CID 160567195
1,2-dibromo-9-hexylcarbazole
CID 141427471

Frequently Asked Questions

What is the IUPAC name of 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
The IUPAC name of 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene (CID 135242710) is 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
The canonical SMILES for 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene is CCCCCCCCn1c2ccccc2c2ccc3c(ccc4c5ccccc5sc43)c21.
What is the InChIKey of 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
The InChIKey is VLHUGCXURPHOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NS/c1-2-3-4-5-6-11-20-31-27-14-9-7-12-21(27)23-16-19-26-24(29(23)31)17-18-25-22-13-8-10-15-28(22)32-30(25)26/h7-10,12-19H,2-6,11,20H2,1H3.
What are the key properties of 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene has a molecular weight of 435.64 g/mol, XLogP of 9.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 135242710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).