17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione

C54H61Br2N3O2S2 — CID 122216447

IUPAC17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione
SMILESCCCCCCCCc1ccc2c3ccc(CCCCCCCC)cc3c3nc4c(-c5ccc(Br)s5)c5c(c(-c6ccc(Br)s6)c4nc3c2c1)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C54H61Br2N3O2S2/c1-4-7-10-13-16-19-22-35-24-26-37-38-27-25-36(23-20-17-14-11-8-5-2)34-40(38)50-49(39(37)33-35)57-51-45(41-28-30-43(55)62-41)47-48(46(52(51)58-50)42-29-31-44(56)63-42)54(61)59(53(47)60)32-21-18-15-12-9-6-3/h24-31,33-34H,4-23,32H2,1-3H3
InChIKeyAYAROQOJQCARMS-UHFFFAOYSA-N
MW1008.04 g/mol
LogP17.83
Rot. Bonds23

About 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione

17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione (PubChem CID 122216447) has the molecular formula C54H61Br2N3O2S2 and a molecular weight of 1008.04 g/mol. Its IUPAC name is 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione.

Molecular Properties

Compound Name17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione
PubChem CID122216447
Molecular FormulaC54H61Br2N3O2S2
Molecular Weight1008.04 g/mol
Exact Mass1005.26
IUPAC Name17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione
SMILESCCCCCCCCc1ccc2c3ccc(CCCCCCCC)cc3c3nc4c(-c5ccc(Br)s5)c5c(c(-c6ccc(Br)s6)c4nc3c2c1)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C54H61Br2N3O2S2/c1-4-7-10-13-16-19-22-35-24-26-37-38-27-25-36(23-20-17-14-11-8-5-2)34-40(38)50-49(39(37)33-35)57-51-45(41-28-30-43(55)62-41)47-48(46(52(51)58-50)42-29-31-44(56)63-42)54(61)59(53(47)60)32-21-18-15-12-9-6-3/h24-31,33-34H,4-23,32H2,1-3H3
InChIKeyAYAROQOJQCARMS-UHFFFAOYSA-N
XLogP17.83
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.04
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'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'}

Analyze 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione with MolForge

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Related Compounds

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7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58183725
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CID 158576615

Frequently Asked Questions

What is the IUPAC name of 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione?
The IUPAC name of 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione (CID 122216447) is 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione.
What is the SMILES notation for 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione?
The canonical SMILES for 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione is CCCCCCCCc1ccc2c3ccc(CCCCCCCC)cc3c3nc4c(-c5ccc(Br)s5)c5c(c(-c6ccc(Br)s6)c4nc3c2c1)C(=O)N(CCCCCCCC)C5=O.
What is the InChIKey of 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione?
The InChIKey is AYAROQOJQCARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61Br2N3O2S2/c1-4-7-10-13-16-19-22-35-24-26-37-38-27-25-36(23-20-17-14-11-8-5-2)34-40(38)50-49(39(37)33-35)57-51-45(41-28-30-43(55)62-41)47-48(46(52(51)58-50)42-29-31-44(56)63-42)54(61)59(53(47)60)32-21-18-15-12-9-6-3/h24-31,33-34H,4-23,32H2,1-3H3.
What are the key properties of 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione?
17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione has a molecular weight of 1008.04 g/mol, XLogP of 17.83, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione is sourced from PubChem (CID 122216447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).