36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone

C63H84FN9O9 — CID 122370495

IUPAC36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone
SMILESCCCCCCCCn1cc2c(=O)c(c1)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cccc(c1F)C(=O)N2
InChIInChI=1S/C63H84FN9O9/c1-5-9-13-17-21-25-32-70-36-45-55(74)51(41-70)67-62(81)47-38-72(34-27-23-19-15-11-7-3)43-53(57(47)76)69-63(82)48-39-73(35-28-24-20-16-12-8-4)42-52(58(48)77)68-61(80)46-37-71(33-26-22-18-14-10-6-2)40-50(56(46)75)66-59(78)44-30-29-31-49(54(44)64)65-60(45)79/h29-31,36-43H,5-28,32-35H2,1-4H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,69,82)
InChIKeyDOYHXQOLYWDRLG-UHFFFAOYSA-N
MW1130.42 g/mol
LogP12.49
Rot. Bonds28

About 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone

36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone (PubChem CID 122370495) has the molecular formula C63H84FN9O9 and a molecular weight of 1130.42 g/mol. Its IUPAC name is 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone.

Molecular Properties

Compound Name36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone
PubChem CID122370495
Molecular FormulaC63H84FN9O9
Molecular Weight1130.42 g/mol
Exact Mass1129.64
IUPAC Name36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone
SMILESCCCCCCCCn1cc2c(=O)c(c1)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cccc(c1F)C(=O)N2
InChIInChI=1S/C63H84FN9O9/c1-5-9-13-17-21-25-32-70-36-45-55(74)51(41-70)67-62(81)47-38-72(34-27-23-19-15-11-7-3)43-53(57(47)76)69-63(82)48-39-73(35-28-24-20-16-12-8-4)42-52(58(48)77)68-61(80)46-37-71(33-26-22-18-14-10-6-2)40-50(56(46)75)66-59(78)44-30-29-31-49(54(44)64)65-60(45)79/h29-31,36-43H,5-28,32-35H2,1-4H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,69,82)
InChIKeyDOYHXQOLYWDRLG-UHFFFAOYSA-N
XLogP12.49
TPSA233.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.42
LogP ≤ 512.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone?
The IUPAC name of 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone (CID 122370495) is 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone.
What is the SMILES notation for 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone?
The canonical SMILES for 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone is CCCCCCCCn1cc2c(=O)c(c1)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cn(CCCCCCCC)cc(c1=O)C(=O)Nc1cccc(c1F)C(=O)N2.
What is the InChIKey of 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone?
The InChIKey is DOYHXQOLYWDRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H84FN9O9/c1-5-9-13-17-21-25-32-70-36-45-55(74)51(41-70)67-62(81)47-38-72(34-27-23-19-15-11-7-3)43-53(57(47)76)69-63(82)48-39-73(35-28-24-20-16-12-8-4)42-52(58(48)77)68-61(80)46-37-71(33-26-22-18-14-10-6-2)40-50(56(46)75)66-59(78)44-30-29-31-49(54(44)64)65-60(45)79/h29-31,36-43H,5-28,32-35H2,1-4H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,69,82).
What are the key properties of 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone?
36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone has a molecular weight of 1130.42 g/mol, XLogP of 12.49, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 36-fluoro-6,13,20,27-tetraoctyl-2,6,9,13,16,20,23,27,30-nonazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),4,7,11,14,18,21,25,28,32(36),33-undecaene-3,10,17,24,31,37,38,39,40-nonone is sourced from PubChem (CID 122370495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).