14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene

C34H31N3S2 — CID 102172602

IUPAC14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
SMILESCCCCCCc1ccc(-n2c3c(sc4c5ccccc5n(C)c43)c3sc4c5ccccc5n(C)c4c32)cc1
InChIInChI=1S/C34H31N3S2/c1-4-5-6-7-12-21-17-19-22(20-18-21)37-29-27-31(23-13-8-10-15-25(23)35(27)2)38-33(29)34-30(37)28-32(39-34)24-14-9-11-16-26(24)36(28)3/h8-11,13-20H,4-7,12H2,1-3H3
InChIKeyHWJGLKKCPIRLSQ-UHFFFAOYSA-N
MW545.78 g/mol
LogP10.32
Rot. Bonds6

About 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene

14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene (PubChem CID 102172602) has the molecular formula C34H31N3S2 and a molecular weight of 545.78 g/mol. Its IUPAC name is 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene.

Molecular Properties

Compound Name14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
PubChem CID102172602
Molecular FormulaC34H31N3S2
Molecular Weight545.78 g/mol
Exact Mass545.20
IUPAC Name14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
SMILESCCCCCCc1ccc(-n2c3c(sc4c5ccccc5n(C)c43)c3sc4c5ccccc5n(C)c4c32)cc1
InChIInChI=1S/C34H31N3S2/c1-4-5-6-7-12-21-17-19-22(20-18-21)37-29-27-31(23-13-8-10-15-25(23)35(27)2)38-33(29)34-30(37)28-32(39-34)24-14-9-11-16-26(24)36(28)3/h8-11,13-20H,4-7,12H2,1-3H3
InChIKeyHWJGLKKCPIRLSQ-UHFFFAOYSA-N
XLogP10.32
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.78
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
The IUPAC name of 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene (CID 102172602) is 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene.
What is the SMILES notation for 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
The canonical SMILES for 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene is CCCCCCc1ccc(-n2c3c(sc4c5ccccc5n(C)c43)c3sc4c5ccccc5n(C)c4c32)cc1.
What is the InChIKey of 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
The InChIKey is HWJGLKKCPIRLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3S2/c1-4-5-6-7-12-21-17-19-22(20-18-21)37-29-27-31(23-13-8-10-15-25(23)35(27)2)38-33(29)34-30(37)28-32(39-34)24-14-9-11-16-26(24)36(28)3/h8-11,13-20H,4-7,12H2,1-3H3.
What are the key properties of 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene?
14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene has a molecular weight of 545.78 g/mol, XLogP of 10.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene is sourced from PubChem (CID 102172602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).