7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione

C51H45N3O3S3 — CID 102082188

IUPAC7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione
SMILESCCCCCCCC(CCCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6c(nc7c(-c8cccs8)sc(-c8cccs8)c76)c6ccc(c7ccc(c2c37)C1=O)c4c56
InChIInChI=1S/C51H45N3O3S3/c1-3-5-7-9-11-15-29(16-12-10-8-6-4-2)53-49(55)36-25-21-32-30-19-23-34-42-35(24-20-31(40(30)42)33-22-26-37(50(53)56)43(36)41(32)33)51(57)54-45-44(52-48(34)54)46(38-17-13-27-58-38)60-47(45)39-18-14-28-59-39/h13-14,17-29H,3-12,15-16H2,1-2H3
InChIKeyVLZGQLUIIVRJHG-UHFFFAOYSA-N
MW844.14 g/mol
LogP14.69
Rot. Bonds15

About 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione

7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione (PubChem CID 102082188) has the molecular formula C51H45N3O3S3 and a molecular weight of 844.14 g/mol. Its IUPAC name is 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione.

Molecular Properties

Compound Name7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione
PubChem CID102082188
Molecular FormulaC51H45N3O3S3
Molecular Weight844.14 g/mol
Exact Mass843.26
IUPAC Name7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione
SMILESCCCCCCCC(CCCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6c(nc7c(-c8cccs8)sc(-c8cccs8)c76)c6ccc(c7ccc(c2c37)C1=O)c4c56
InChIInChI=1S/C51H45N3O3S3/c1-3-5-7-9-11-15-29(16-12-10-8-6-4-2)53-49(55)36-25-21-32-30-19-23-34-42-35(24-20-31(40(30)42)33-22-26-37(50(53)56)43(36)41(32)33)51(57)54-45-44(52-48(34)54)46(38-17-13-27-58-38)60-47(45)39-18-14-28-59-39/h13-14,17-29H,3-12,15-16H2,1-2H3
InChIKeyVLZGQLUIIVRJHG-UHFFFAOYSA-N
XLogP14.69
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.14
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione?
The IUPAC name of 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione (CID 102082188) is 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione.
What is the SMILES notation for 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione?
The canonical SMILES for 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione is CCCCCCCC(CCCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6c(nc7c(-c8cccs8)sc(-c8cccs8)c76)c6ccc(c7ccc(c2c37)C1=O)c4c56.
What is the InChIKey of 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione?
The InChIKey is VLZGQLUIIVRJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N3O3S3/c1-3-5-7-9-11-15-29(16-12-10-8-6-4-2)53-49(55)36-25-21-32-30-19-23-34-42-35(24-20-31(40(30)42)33-22-26-37(50(53)56)43(36)41(32)33)51(57)54-45-44(52-48(34)54)46(38-17-13-27-58-38)60-47(45)39-18-14-28-59-39/h13-14,17-29H,3-12,15-16H2,1-2H3.
What are the key properties of 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione?
7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione has a molecular weight of 844.14 g/mol, XLogP of 14.69, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentadecan-8-yl-20,22-dithiophen-2-yl-21-thia-7,18,24-triazanonacyclo[14.12.2.22,5.03,12.04,9.013,29.017,24.019,23.026,30]dotriaconta-1(28),2(32),3(12),4(9),5(31),10,13(29),14,16(30),17,19,22,26-tridecaene-6,8,25-trione is sourced from PubChem (CID 102082188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).