6,7-diphenyl-17-thiophen-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

C34H17N5O3S — CID 71113972

IUPAC6,7-diphenyl-17-thiophen-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(-c6ccccc6)c(-c6ccccc6)nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C34H17N5O3S/c40-32-22-14-13-20-25-21(15-16-23(26(22)25)33(41)38(32)24-12-7-17-43-24)34(42)39-30(20)37-29-31(39)36-28(19-10-5-2-6-11-19)27(35-29)18-8-3-1-4-9-18/h1-17H
InChIKeyAXURTFYJFSPXIL-UHFFFAOYSA-N
MW575.61 g/mol
LogP6.58
Rot. Bonds3

About 6,7-diphenyl-17-thiophen-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

6,7-diphenyl-17-thiophen-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 71113972) has the molecular formula C34H17N5O3S and a molecular weight of 575.61 g/mol. Its IUPAC name is 6,7-diphenyl-17-thiophen-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 Name6,7-diphenyl-17-thiophen-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 CID71113972
Molecular FormulaC34H17N5O3S
Molecular Weight575.61 g/mol
Exact Mass575.11
IUPAC Name6,7-diphenyl-17-thiophen-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(-c6ccccc6)c(-c6ccccc6)nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C34H17N5O3S/c40-32-22-14-13-20-25-21(15-16-23(26(22)25)33(41)38(32)24-12-7-17-43-24)34(42)39-30(20)37-29-31(39)36-28(19-10-5-2-6-11-19)27(35-29)18-8-3-1-4-9-18/h1-17H
InChIKeyAXURTFYJFSPXIL-UHFFFAOYSA-N
XLogP6.58
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,7-diphenyl-17-thiophen-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 6,7-diphenyl-17-thiophen-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 6,7-diphenyl-17-thiophen-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 71113972) is 6,7-diphenyl-17-thiophen-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 6,7-diphenyl-17-thiophen-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 6,7-diphenyl-17-thiophen-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(-c6ccccc6)c(-c6ccccc6)nc5nc4c4ccc(c2c34)C(=O)N1c1cccs1.
What is the InChIKey of 6,7-diphenyl-17-thiophen-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 AXURTFYJFSPXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N5O3S/c40-32-22-14-13-20-25-21(15-16-23(26(22)25)33(41)38(32)24-12-7-17-43-24)34(42)39-30(20)37-29-31(39)36-28(19-10-5-2-6-11-19)27(35-29)18-8-3-1-4-9-18/h1-17H.
What are the key properties of 6,7-diphenyl-17-thiophen-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?
6,7-diphenyl-17-thiophen-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 575.61 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diphenyl-17-thiophen-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 71113972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).