7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C48H30N2O4S2 — CID 177435060

IUPAC7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccc3c4c(-c5cccs5)cc5c6c(ccc(c7c(-c8cccs8)cc(c2c37)C1=O)c64)C(=O)N([C@@H](C)c1ccccc1)C5=O
InChIInChI=1S/C48H30N2O4S2/c1-25(27-11-5-3-6-12-27)49-45(51)31-19-17-29-40-34(38-16-10-22-56-38)24-36-42-32(46(52)50(48(36)54)26(2)28-13-7-4-8-14-28)20-18-30(44(40)42)39-33(37-15-9-21-55-37)23-35(47(49)53)41(31)43(29)39/h3-26H,1-2H3/t25-,26-/m0/s1
InChIKeyRQUOIDHTHMBAAW-UIOOFZCWSA-N
MW762.91 g/mol
LogP11.91
Rot. Bonds6

About 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 177435060) has the molecular formula C48H30N2O4S2 and a molecular weight of 762.91 g/mol. Its IUPAC name is 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID177435060
Molecular FormulaC48H30N2O4S2
Molecular Weight762.91 g/mol
Exact Mass762.16
IUPAC Name7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccc3c4c(-c5cccs5)cc5c6c(ccc(c7c(-c8cccs8)cc(c2c37)C1=O)c64)C(=O)N([C@@H](C)c1ccccc1)C5=O
InChIInChI=1S/C48H30N2O4S2/c1-25(27-11-5-3-6-12-27)49-45(51)31-19-17-29-40-34(38-16-10-22-56-38)24-36-42-32(46(52)50(48(36)54)26(2)28-13-7-4-8-14-28)20-18-30(44(40)42)39-33(37-15-9-21-55-37)23-35(47(49)53)41(31)43(29)39/h3-26H,1-2H3/t25-,26-/m0/s1
InChIKeyRQUOIDHTHMBAAW-UIOOFZCWSA-N
XLogP11.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'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 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 177435060) is 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is C[C@@H](c1ccccc1)N1C(=O)c2ccc3c4c(-c5cccs5)cc5c6c(ccc(c7c(-c8cccs8)cc(c2c37)C1=O)c64)C(=O)N([C@@H](C)c1ccccc1)C5=O.
What is the InChIKey of 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is RQUOIDHTHMBAAW-UIOOFZCWSA-N. The full InChI is InChI=1S/C48H30N2O4S2/c1-25(27-11-5-3-6-12-27)49-45(51)31-19-17-29-40-34(38-16-10-22-56-38)24-36-42-32(46(52)50(48(36)54)26(2)28-13-7-4-8-14-28)20-18-30(44(40)42)39-33(37-15-9-21-55-37)23-35(47(49)53)41(31)43(29)39/h3-26H,1-2H3/t25-,26-/m0/s1.
What are the key properties of 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 762.91 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[(1S)-1-phenylethyl]-11,22-dithiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 177435060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).