21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene

C54H52F2N4 — CID 176770636

IUPAC21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene
SMILESCC(C)(C)c1cc2c3c4c(ncc3n3c5c(F)c6c7cc(C(C)(C)C)cc8c9c%10c(ncc9n(c6c(F)c5c(c1)c23)c87)C1CC2CC(C1)CC%10C2)C1CC2CC(C1)CC4C2
InChIInChI=1S/C54H52F2N4/c1-53(2,3)31-17-33-41-37(21-57-47-29-13-23-7-24(14-29)10-27(9-23)39(41)47)59-49(33)35(19-31)43-45(55)52-44(46(56)51(43)59)36-20-32(54(4,5)6)18-34-42-38(60(52)50(34)36)22-58-48-30-15-25-8-26(16-30)12-28(11-25)40(42)48/h17-30H,7-16H2,1-6H3
InChIKeyBPWVYUXHUPQJPQ-UHFFFAOYSA-N
MW795.03 g/mol
LogP14.43
Rot. Bonds

About 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene

21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene (PubChem CID 176770636) has the molecular formula C54H52F2N4 and a molecular weight of 795.03 g/mol. Its IUPAC name is 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene.

Molecular Properties

Compound Name21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene
PubChem CID176770636
Molecular FormulaC54H52F2N4
Molecular Weight795.03 g/mol
Exact Mass794.42
IUPAC Name21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene
SMILESCC(C)(C)c1cc2c3c4c(ncc3n3c5c(F)c6c7cc(C(C)(C)C)cc8c9c%10c(ncc9n(c6c(F)c5c(c1)c23)c87)C1CC2CC(C1)CC%10C2)C1CC2CC(C1)CC4C2
InChIInChI=1S/C54H52F2N4/c1-53(2,3)31-17-33-41-37(21-57-47-29-13-23-7-24(14-29)10-27(9-23)39(41)47)59-49(33)35(19-31)43-45(55)52-44(46(56)51(43)59)36-20-32(54(4,5)6)18-34-42-38(60(52)50(34)36)22-58-48-30-15-25-8-26(16-30)12-28(11-25)40(42)48/h17-30H,7-16H2,1-6H3
InChIKeyBPWVYUXHUPQJPQ-UHFFFAOYSA-N
XLogP14.43
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.03
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene?
The IUPAC name of 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene (CID 176770636) is 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene.
What is the SMILES notation for 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene?
The canonical SMILES for 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene is CC(C)(C)c1cc2c3c4c(ncc3n3c5c(F)c6c7cc(C(C)(C)C)cc8c9c%10c(ncc9n(c6c(F)c5c(c1)c23)c87)C1CC2CC(C1)CC%10C2)C1CC2CC(C1)CC4C2.
What is the InChIKey of 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene?
The InChIKey is BPWVYUXHUPQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52F2N4/c1-53(2,3)31-17-33-41-37(21-57-47-29-13-23-7-24(14-29)10-27(9-23)39(41)47)59-49(33)35(19-31)43-45(55)52-44(46(56)51(43)59)36-20-32(54(4,5)6)18-34-42-38(60(52)50(34)36)22-58-48-30-15-25-8-26(16-30)12-28(11-25)40(42)48/h17-30H,7-16H2,1-6H3.
What are the key properties of 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene?
21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene has a molecular weight of 795.03 g/mol, XLogP of 14.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,43-ditert-butyl-3,25-difluoro-5,8,27,30-tetrazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(44),2(26),3,6,8,17,19(48),20,22,24,28,30,39,41(45),42-pentadecaene is sourced from PubChem (CID 176770636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).