(19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone

C40H24N2O2S2 — CID 15401224

IUPAC(19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone
SMILESO=C(c1ccccc1)n1c2cc3c(cc2sc2c4ccccc4ccc21)sc1c2ccccc2ccc1n3C(=O)c1ccccc1
InChIInChI=1S/C40H24N2O2S2/c43-39(27-13-3-1-4-14-27)41-31-21-19-25-11-7-9-17-29(25)37(31)45-35-24-36-34(23-33(35)41)42(40(44)28-15-5-2-6-16-28)32-22-20-26-12-8-10-18-30(26)38(32)46-36/h1-24H
InChIKeySMYQTEIFZMVBBI-UHFFFAOYSA-N
MW628.78 g/mol
LogP10.83
Rot. Bonds2

About (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone

(19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone (PubChem CID 15401224) has the molecular formula C40H24N2O2S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone.

Molecular Properties

Compound Name(19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone
PubChem CID15401224
Molecular FormulaC40H24N2O2S2
Molecular Weight628.78 g/mol
Exact Mass628.13
IUPAC Name(19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone
SMILESO=C(c1ccccc1)n1c2cc3c(cc2sc2c4ccccc4ccc21)sc1c2ccccc2ccc1n3C(=O)c1ccccc1
InChIInChI=1S/C40H24N2O2S2/c43-39(27-13-3-1-4-14-27)41-31-21-19-25-11-7-9-17-29(25)37(31)45-35-24-36-34(23-33(35)41)42(40(44)28-15-5-2-6-16-28)32-22-20-26-12-8-10-18-30(26)38(32)46-36/h1-24H
InChIKeySMYQTEIFZMVBBI-UHFFFAOYSA-N
XLogP10.83
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 510.83
H-Bond Donors ≤ 50
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'}

Analyze (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone?
The IUPAC name of (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone (CID 15401224) is (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone.
What is the SMILES notation for (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone?
The canonical SMILES for (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone is O=C(c1ccccc1)n1c2cc3c(cc2sc2c4ccccc4ccc21)sc1c2ccccc2ccc1n3C(=O)c1ccccc1.
What is the InChIKey of (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone?
The InChIKey is SMYQTEIFZMVBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O2S2/c43-39(27-13-3-1-4-14-27)41-31-21-19-25-11-7-9-17-29(25)37(31)45-35-24-36-34(23-33(35)41)42(40(44)28-15-5-2-6-16-28)32-22-20-26-12-8-10-18-30(26)38(32)46-36/h1-24H.
What are the key properties of (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone?
(19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone has a molecular weight of 628.78 g/mol, XLogP of 10.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19-benzoyl-4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaen-15-yl)-phenylmethanone is sourced from PubChem (CID 15401224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).