4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

C78H96F6N4O4S — CID 102142258

IUPAC4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4c(C#Cc5ccc(C(F)(F)F)cc5)c5nsnc5c(C#Cc5ccc(C(F)(F)F)cc5)c4nc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C78H96F6N4O4S/c1-5-9-13-17-21-25-29-33-49-89-67-53-63-64-54-68(90-50-34-30-26-22-18-14-10-6-2)70(92-52-36-32-28-24-20-16-12-8-4)56-66(64)74-73(65(63)55-69(67)91-51-35-31-27-23-19-15-11-7-3)85-71-61(47-41-57-37-43-59(44-38-57)77(79,80)81)75-76(88-93-87-75)62(72(71)86-74)48-42-58-39-45-60(46-40-58)78(82,83)84/h37-40,43-46,53-56H,5-36,49-52H2,1-4H3
InChIKeyXGWKQEVYXVXBDA-UHFFFAOYSA-N
MW1299.70 g/mol
LogP24.01
Rot. Bonds40

About 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (PubChem CID 102142258) has the molecular formula C78H96F6N4O4S and a molecular weight of 1299.70 g/mol. Its IUPAC name is 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

Molecular Properties

Compound Name4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
PubChem CID102142258
Molecular FormulaC78H96F6N4O4S
Molecular Weight1299.70 g/mol
Exact Mass1298.71
IUPAC Name4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4c(C#Cc5ccc(C(F)(F)F)cc5)c5nsnc5c(C#Cc5ccc(C(F)(F)F)cc5)c4nc3c2cc1OCCCCCCCCCC
InChIInChI=1S/C78H96F6N4O4S/c1-5-9-13-17-21-25-29-33-49-89-67-53-63-64-54-68(90-50-34-30-26-22-18-14-10-6-2)70(92-52-36-32-28-24-20-16-12-8-4)56-66(64)74-73(65(63)55-69(67)91-51-35-31-27-23-19-15-11-7-3)85-71-61(47-41-57-37-43-59(44-38-57)77(79,80)81)75-76(88-93-87-75)62(72(71)86-74)48-42-58-39-45-60(46-40-58)78(82,83)84/h37-40,43-46,53-56H,5-36,49-52H2,1-4H3
InChIKeyXGWKQEVYXVXBDA-UHFFFAOYSA-N
XLogP24.01
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.70
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene with MolForge

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Related Compounds

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4,9-bis[2-(2-dodecoxyphenyl)ethynyl]-6,7-bis(2-methylnonan-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
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5,11,17,23-tetratert-butyl-25,27-dipropoxy-26,28-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
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2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
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2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
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4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
CID 87448184
25,26,27,28-tetrapropoxy-5,17-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
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[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424

Frequently Asked Questions

What is the IUPAC name of 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The IUPAC name of 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (CID 102142258) is 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.
What is the SMILES notation for 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The canonical SMILES for 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is CCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3c3nc4c(C#Cc5ccc(C(F)(F)F)cc5)c5nsnc5c(C#Cc5ccc(C(F)(F)F)cc5)c4nc3c2cc1OCCCCCCCCCC.
What is the InChIKey of 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The InChIKey is XGWKQEVYXVXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H96F6N4O4S/c1-5-9-13-17-21-25-29-33-49-89-67-53-63-64-54-68(90-50-34-30-26-22-18-14-10-6-2)70(92-52-36-32-28-24-20-16-12-8-4)56-66(64)74-73(65(63)55-69(67)91-51-35-31-27-23-19-15-11-7-3)85-71-61(47-41-57-37-43-59(44-38-57)77(79,80)81)75-76(88-93-87-75)62(72(71)86-74)48-42-58-39-45-60(46-40-58)78(82,83)84/h37-40,43-46,53-56H,5-36,49-52H2,1-4H3.
What are the key properties of 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene has a molecular weight of 1299.70 g/mol, XLogP of 24.01, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11-tetrakis-decoxy-17,23-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 102142258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).