18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene

C50H50N4 — CID 169156465

IUPAC18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1(C)CCC6(C)C1)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C1(C)CCC5(C)C1
InChIInChI=1S/C50H50N4/c1-45(2,3)25-15-29-27-19-34-28(20-33(27)53-35-21-51-43-39(37(35)31(17-25)41(29)53)47(7)11-13-49(43,9)23-47)30-16-26(46(4,5)6)18-32-38-36(54(34)42(30)32)22-52-44-40(38)48(8)12-14-50(44,10)24-48/h15-22H,11-14,23-24H2,1-10H3
InChIKeyYHAQHMAYFGXKQP-UHFFFAOYSA-N
MW706.98 g/mol
LogP12.80
Rot. Bonds

About 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene

18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene (PubChem CID 169156465) has the molecular formula C50H50N4 and a molecular weight of 706.98 g/mol. Its IUPAC name is 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene.

Molecular Properties

Compound Name18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene
PubChem CID169156465
Molecular FormulaC50H50N4
Molecular Weight706.98 g/mol
Exact Mass706.40
IUPAC Name18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1(C)CCC6(C)C1)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C1(C)CCC5(C)C1
InChIInChI=1S/C50H50N4/c1-45(2,3)25-15-29-27-19-34-28(20-33(27)53-35-21-51-43-39(37(35)31(17-25)41(29)53)47(7)11-13-49(43,9)23-47)30-16-26(46(4,5)6)18-32-38-36(54(34)42(30)32)22-52-44-40(38)48(8)12-14-50(44,10)24-48/h15-22H,11-14,23-24H2,1-10H3
InChIKeyYHAQHMAYFGXKQP-UHFFFAOYSA-N
XLogP12.80
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene?
The IUPAC name of 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene (CID 169156465) is 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene.
What is the SMILES notation for 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene?
The canonical SMILES for 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene is CC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1(C)CCC6(C)C1)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C1(C)CCC5(C)C1.
What is the InChIKey of 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene?
The InChIKey is YHAQHMAYFGXKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N4/c1-45(2,3)25-15-29-27-19-34-28(20-33(27)53-35-21-51-43-39(37(35)31(17-25)41(29)53)47(7)11-13-49(43,9)23-47)30-16-26(46(4,5)6)18-32-38-36(54(34)42(30)32)22-52-44-40(38)48(8)12-14-50(44,10)24-48/h15-22H,11-14,23-24H2,1-10H3.
What are the key properties of 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene?
18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene has a molecular weight of 706.98 g/mol, XLogP of 12.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene is sourced from PubChem (CID 169156465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).