8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene

C38H26N2S4 — CID 58339947

IUPAC8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3sc4c5sc6c(sc7c8ccc(C)cc8n(-c8ccc(C)cc8)c76)c5sc4c32)cc1
InChIInChI=1S/C38H26N2S4/c1-19-5-11-23(12-6-19)39-27-17-21(3)9-15-25(27)31-29(39)33-35(41-31)37-38(43-33)36-34(44-37)30-32(42-36)26-16-10-22(4)18-28(26)40(30)24-13-7-20(2)8-14-24/h5-18H,1-4H3
InChIKeyUYLJAUUKQQNSED-UHFFFAOYSA-N
MW638.91 g/mol
LogP12.82
Rot. Bonds2

About 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene

8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene (PubChem CID 58339947) has the molecular formula C38H26N2S4 and a molecular weight of 638.91 g/mol. Its IUPAC name is 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
PubChem CID58339947
Molecular FormulaC38H26N2S4
Molecular Weight638.91 g/mol
Exact Mass638.10
IUPAC Name8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3sc4c5sc6c(sc7c8ccc(C)cc8n(-c8ccc(C)cc8)c76)c5sc4c32)cc1
InChIInChI=1S/C38H26N2S4/c1-19-5-11-23(12-6-19)39-27-17-21(3)9-15-25(27)31-29(39)33-35(41-31)37-38(43-33)36-34(44-37)30-32(42-36)26-16-10-22(4)18-28(26)40(30)24-13-7-20(2)8-14-24/h5-18H,1-4H3
InChIKeyUYLJAUUKQQNSED-UHFFFAOYSA-N
XLogP12.82
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.91
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
The IUPAC name of 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene (CID 58339947) is 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene.
What is the SMILES notation for 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
The canonical SMILES for 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene is Cc1ccc(-n2c3cc(C)ccc3c3sc4c5sc6c(sc7c8ccc(C)cc8n(-c8ccc(C)cc8)c76)c5sc4c32)cc1.
What is the InChIKey of 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
The InChIKey is UYLJAUUKQQNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2S4/c1-19-5-11-23(12-6-19)39-27-17-21(3)9-15-25(27)31-29(39)33-35(41-31)37-38(43-33)36-34(44-37)30-32(42-36)26-16-10-22(4)18-28(26)40(30)24-13-7-20(2)8-14-24/h5-18H,1-4H3.
What are the key properties of 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene?
8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 638.91 g/mol, XLogP of 12.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-dimethyl-11,25-bis(4-methylphenyl)-3,14,17,28-tetrathia-11,25-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 58339947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).