6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine

C41H29NO2S2 — CID 123672805

IUPAC6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine
SMILESC#CC=CC(=CC)N(c1ccccc1)c1cc2ccc3c(S(=O)c4ccccc4)cc(S(=O)c4ccccc4)c4ccc(c1)c2c34
InChIInChI=1S/C41H29NO2S2/c1-3-5-15-31(4-2)42(32-16-9-6-10-17-32)33-26-29-22-24-36-38(45(43)34-18-11-7-12-19-34)28-39(46(44)35-20-13-8-14-21-35)37-25-23-30(27-33)40(29)41(36)37/h1,4-28H,2H3
InChIKeyREWZFWKNPKVKMT-UHFFFAOYSA-N
MW631.82 g/mol
LogP10.15
Rot. Bonds8

About 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine

6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine (PubChem CID 123672805) has the molecular formula C41H29NO2S2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine.

Molecular Properties

Compound Name6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine
PubChem CID123672805
Molecular FormulaC41H29NO2S2
Molecular Weight631.82 g/mol
Exact Mass631.16
IUPAC Name6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine
SMILESC#CC=CC(=CC)N(c1ccccc1)c1cc2ccc3c(S(=O)c4ccccc4)cc(S(=O)c4ccccc4)c4ccc(c1)c2c34
InChIInChI=1S/C41H29NO2S2/c1-3-5-15-31(4-2)42(32-16-9-6-10-17-32)33-26-29-22-24-36-38(45(43)34-18-11-7-12-19-34)28-39(46(44)35-20-13-8-14-21-35)37-25-23-30(27-33)40(29)41(36)37/h1,4-28H,2H3
InChIKeyREWZFWKNPKVKMT-UHFFFAOYSA-N
XLogP10.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine?
The IUPAC name of 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine (CID 123672805) is 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine.
What is the SMILES notation for 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine?
The canonical SMILES for 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine is C#CC=CC(=CC)N(c1ccccc1)c1cc2ccc3c(S(=O)c4ccccc4)cc(S(=O)c4ccccc4)c4ccc(c1)c2c34.
What is the InChIKey of 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine?
The InChIKey is REWZFWKNPKVKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NO2S2/c1-3-5-15-31(4-2)42(32-16-9-6-10-17-32)33-26-29-22-24-36-38(45(43)34-18-11-7-12-19-34)28-39(46(44)35-20-13-8-14-21-35)37-25-23-30(27-33)40(29)41(36)37/h1,4-28H,2H3.
What are the key properties of 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine?
6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine has a molecular weight of 631.82 g/mol, XLogP of 10.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzenesulfinyl)-N-hepta-2,4-dien-6-yn-3-yl-N-phenylpyren-2-amine is sourced from PubChem (CID 123672805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).