17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

C36H17N5O3S2 — CID 71113508

IUPAC17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5nc(-c6cccs6)c(-c6cccs6)nc5nc4c4ccc(c2c34)C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C36H17N5O3S2/c42-34-23-12-11-21-27-22(13-14-24(28(23)27)35(43)40(34)20-10-9-18-5-1-2-6-19(18)17-20)36(44)41-32(21)39-31-33(41)38-30(26-8-4-16-46-26)29(37-31)25-7-3-15-45-25/h1-17H
InChIKeyFBBPGBJHPLCWGP-UHFFFAOYSA-N
MW631.70 g/mol
LogP7.79
Rot. Bonds3

About 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 71113508) has the molecular formula C36H17N5O3S2 and a molecular weight of 631.70 g/mol. Its IUPAC name is 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID71113508
Molecular FormulaC36H17N5O3S2
Molecular Weight631.70 g/mol
Exact Mass631.08
IUPAC Name17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5nc(-c6cccs6)c(-c6cccs6)nc5nc4c4ccc(c2c34)C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C36H17N5O3S2/c42-34-23-12-11-21-27-22(13-14-24(28(23)27)35(43)40(34)20-10-9-18-5-1-2-6-19(18)17-20)36(44)41-32(21)39-31-33(41)38-30(26-8-4-16-46-26)29(37-31)25-7-3-15-45-25/h1-17H
InChIKeyFBBPGBJHPLCWGP-UHFFFAOYSA-N
XLogP7.79
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (CID 71113508) is 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5nc(-c6cccs6)c(-c6cccs6)nc5nc4c4ccc(c2c34)C(=O)N1c1ccc2ccccc2c1.
What is the InChIKey of 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is FBBPGBJHPLCWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17N5O3S2/c42-34-23-12-11-21-27-22(13-14-24(28(23)27)35(43)40(34)20-10-9-18-5-1-2-6-19(18)17-20)36(44)41-32(21)39-31-33(41)38-30(26-8-4-16-46-26)29(37-31)25-7-3-15-45-25/h1-17H.
What are the key properties of 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 631.70 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-naphthalen-2-yl-6,7-dithiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 71113508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).