29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one

C58H30N2OS2 — CID 88915837

IUPAC29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one
SMILESCc1ccsc1-c1c2c(c(-c3sccc3C)c3ccccc13)-c1ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc-2c1c%103)c4c95)c68)c(=O)n1c2ccccc2nc71
InChIInChI=1S/C58H30N2OS2/c1-27-23-25-62-55(27)53-29-7-3-4-8-30(29)54(56-28(2)24-26-63-56)52-40-20-16-36-32-12-14-34-38-18-22-42-50-41(57-59-43-9-5-6-10-44(43)60(57)58(42)61)21-17-37(48(38)50)33-13-11-31(45(32)46(33)34)35-15-19-39(51(52)53)49(40)47(35)36/h3-26H,1-2H3
InChIKeyFTIBSACNSFRMOD-UHFFFAOYSA-N
MW835.03 g/mol
LogP16.26
Rot. Bonds2

About 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one

29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one (PubChem CID 88915837) has the molecular formula C58H30N2OS2 and a molecular weight of 835.03 g/mol. Its IUPAC name is 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one.

Molecular Properties

Compound Name29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one
PubChem CID88915837
Molecular FormulaC58H30N2OS2
Molecular Weight835.03 g/mol
Exact Mass834.18
IUPAC Name29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one
SMILESCc1ccsc1-c1c2c(c(-c3sccc3C)c3ccccc13)-c1ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc-2c1c%103)c4c95)c68)c(=O)n1c2ccccc2nc71
InChIInChI=1S/C58H30N2OS2/c1-27-23-25-62-55(27)53-29-7-3-4-8-30(29)54(56-28(2)24-26-63-56)52-40-20-16-36-32-12-14-34-38-18-22-42-50-41(57-59-43-9-5-6-10-44(43)60(57)58(42)61)21-17-37(48(38)50)33-13-11-31(45(32)46(33)34)35-15-19-39(51(52)53)49(40)47(35)36/h3-26H,1-2H3
InChIKeyFTIBSACNSFRMOD-UHFFFAOYSA-N
XLogP16.26
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.03
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one?
The IUPAC name of 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one (CID 88915837) is 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one.
What is the SMILES notation for 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one?
The canonical SMILES for 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one is Cc1ccsc1-c1c2c(c(-c3sccc3C)c3ccccc13)-c1ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc-2c1c%103)c4c95)c68)c(=O)n1c2ccccc2nc71.
What is the InChIKey of 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one?
The InChIKey is FTIBSACNSFRMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N2OS2/c1-27-23-25-62-55(27)53-29-7-3-4-8-30(29)54(56-28(2)24-26-63-56)52-40-20-16-36-32-12-14-34-38-18-22-42-50-41(57-59-43-9-5-6-10-44(43)60(57)58(42)61)21-17-37(48(38)50)33-13-11-31(45(32)46(33)34)35-15-19-39(51(52)53)49(40)47(35)36/h3-26H,1-2H3.
What are the key properties of 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one?
29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one has a molecular weight of 835.03 g/mol, XLogP of 16.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29,36-bis(3-methylthiophen-2-yl)-7,14-diazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.028,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),28,30,32,34,36,39,42(46),43,49-tetracosaen-15-one is sourced from PubChem (CID 88915837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).