4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene

C28H20N2O2S2 — CID 118369422

IUPAC4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene
SMILESCOc1nc2cccc3c4c5c(cccc5c(c1-c1cccs1)c23)NC(OC)C=4c1cccs1
InChIInChI=1S/C28H20N2O2S2/c1-31-27-25(19-11-5-13-33-19)23-15-7-4-10-18-22(15)24(16-8-3-9-17(29-27)21(16)23)26(28(30-18)32-2)20-12-6-14-34-20/h3-14,27,29H,1-2H3
InChIKeyLLMJPLMJZXRXCO-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.66
Rot. Bonds4

About 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene

4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene (PubChem CID 118369422) has the molecular formula C28H20N2O2S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene.

Molecular Properties

Compound Name4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene
PubChem CID118369422
Molecular FormulaC28H20N2O2S2
Molecular Weight480.61 g/mol
Exact Mass480.10
IUPAC Name4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene
SMILESCOc1nc2cccc3c4c5c(cccc5c(c1-c1cccs1)c23)NC(OC)C=4c1cccs1
InChIInChI=1S/C28H20N2O2S2/c1-31-27-25(19-11-5-13-33-19)23-15-7-4-10-18-22(15)24(16-8-3-9-17(29-27)21(16)23)26(28(30-18)32-2)20-12-6-14-34-20/h3-14,27,29H,1-2H3
InChIKeyLLMJPLMJZXRXCO-UHFFFAOYSA-N
XLogP6.66
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene?
The IUPAC name of 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene (CID 118369422) is 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene.
What is the SMILES notation for 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene?
The canonical SMILES for 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene is COc1nc2cccc3c4c5c(cccc5c(c1-c1cccs1)c23)NC(OC)C=4c1cccs1.
What is the InChIKey of 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene?
The InChIKey is LLMJPLMJZXRXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2S2/c1-31-27-25(19-11-5-13-33-19)23-15-7-4-10-18-22(15)24(16-8-3-9-17(29-27)21(16)23)26(28(30-18)32-2)20-12-6-14-34-20/h3-14,27,29H,1-2H3.
What are the key properties of 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene?
4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene has a molecular weight of 480.61 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimethoxy-3,12-dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,15,17-nonaene is sourced from PubChem (CID 118369422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).