4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline

C38H34N2S2 — CID 143805502

IUPAC4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline
SMILESCCCCCCCCNc1ccc(-n2c3c4cc5ccccc5cc4sc3c3sc4cc5ccccc5cc4c32)cc1
InChIInChI=1S/C38H34N2S2/c1-2-3-4-5-6-11-20-39-29-16-18-30(19-17-29)40-35-31-21-25-12-7-9-14-27(25)23-33(31)41-37(35)38-36(40)32-22-26-13-8-10-15-28(26)24-34(32)42-38/h7-10,12-19,21-24,39H,2-6,11,20H2,1H3
InChIKeyQHUSZFYIEIBBBX-UHFFFAOYSA-N
MW582.84 g/mol
LogP12.29
Rot. Bonds9

About 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline

4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline (PubChem CID 143805502) has the molecular formula C38H34N2S2 and a molecular weight of 582.84 g/mol. Its IUPAC name is 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline.

Molecular Properties

Compound Name4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline
PubChem CID143805502
Molecular FormulaC38H34N2S2
Molecular Weight582.84 g/mol
Exact Mass582.22
IUPAC Name4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline
SMILESCCCCCCCCNc1ccc(-n2c3c4cc5ccccc5cc4sc3c3sc4cc5ccccc5cc4c32)cc1
InChIInChI=1S/C38H34N2S2/c1-2-3-4-5-6-11-20-39-29-16-18-30(19-17-29)40-35-31-21-25-12-7-9-14-27(25)23-33(31)41-37(35)38-36(40)32-22-26-13-8-10-15-28(26)24-34(32)42-38/h7-10,12-19,21-24,39H,2-6,11,20H2,1H3
InChIKeyQHUSZFYIEIBBBX-UHFFFAOYSA-N
XLogP12.29
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline with MolForge

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Related Compounds

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CID 89117611
3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene
CID 58339805
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
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N-heptylaniline;hydrate
CID 174886464
N-hexyl-4-phenoxyaniline
CID 28876890
N-heptyl-4-phenoxyaniline
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CID 43740283

Frequently Asked Questions

What is the IUPAC name of 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline?
The IUPAC name of 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline (CID 143805502) is 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline.
What is the SMILES notation for 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline?
The canonical SMILES for 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline is CCCCCCCCNc1ccc(-n2c3c4cc5ccccc5cc4sc3c3sc4cc5ccccc5cc4c32)cc1.
What is the InChIKey of 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline?
The InChIKey is QHUSZFYIEIBBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2S2/c1-2-3-4-5-6-11-20-39-29-16-18-30(19-17-29)40-35-31-21-25-12-7-9-14-27(25)23-33(31)41-37(35)38-36(40)32-22-26-13-8-10-15-28(26)24-34(32)42-38/h7-10,12-19,21-24,39H,2-6,11,20H2,1H3.
What are the key properties of 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline?
4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline has a molecular weight of 582.84 g/mol, XLogP of 12.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,27-dithia-15-azaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4,6,8,10,12,17,19,21,23,25-dodecaen-15-yl)-N-octylaniline is sourced from PubChem (CID 143805502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).