37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene

C42H60N12 — CID 5247616

IUPAC37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene
SMILESCC1(C)C2=NN=C1CCC1=NN=C(CCC3=NN=C(CCC4=NN=C(CCC5=NN=C(CCC6=NN=C(CC2)C6(C)C)C5(C)C)C4(C)C)C3(C)C)C1(C)C
InChIInChI=1S/C42H60N12/c1-37(2)25-13-15-27-38(3,4)29(47-45-27)17-19-31-40(7,8)33(51-49-31)21-23-35-42(11,12)36(54-53-35)24-22-34-41(9,10)32(50-52-34)20-18-30-39(5,6)28(46-48-30)16-14-26(37)44-43-25/h13-24H2,1-12H3
InChIKeyKAHPGYUBYBGVMV-UHFFFAOYSA-N
MW733.03 g/mol
LogP9.70
Rot. Bonds

About 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene

37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene (PubChem CID 5247616) has the molecular formula C42H60N12 and a molecular weight of 733.03 g/mol. Its IUPAC name is 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene.

Molecular Properties

Compound Name37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene
PubChem CID5247616
Molecular FormulaC42H60N12
Molecular Weight733.03 g/mol
Exact Mass732.51
IUPAC Name37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene
SMILESCC1(C)C2=NN=C1CCC1=NN=C(CCC3=NN=C(CCC4=NN=C(CCC5=NN=C(CCC6=NN=C(CC2)C6(C)C)C5(C)C)C4(C)C)C3(C)C)C1(C)C
InChIInChI=1S/C42H60N12/c1-37(2)25-13-15-27-38(3,4)29(47-45-27)17-19-31-40(7,8)33(51-49-31)21-23-35-42(11,12)36(54-53-35)24-22-34-41(9,10)32(50-52-34)20-18-30-39(5,6)28(46-48-30)16-14-26(37)44-43-25/h13-24H2,1-12H3
InChIKeyKAHPGYUBYBGVMV-UHFFFAOYSA-N
XLogP9.70
TPSA148.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.03
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene?
The IUPAC name of 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene (CID 5247616) is 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene.
What is the SMILES notation for 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene?
The canonical SMILES for 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene is CC1(C)C2=NN=C1CCC1=NN=C(CCC3=NN=C(CCC4=NN=C(CCC5=NN=C(CCC6=NN=C(CC2)C6(C)C)C5(C)C)C4(C)C)C3(C)C)C1(C)C.
What is the InChIKey of 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene?
The InChIKey is KAHPGYUBYBGVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N12/c1-37(2)25-13-15-27-38(3,4)29(47-45-27)17-19-31-40(7,8)33(51-49-31)21-23-35-42(11,12)36(54-53-35)24-22-34-41(9,10)32(50-52-34)20-18-30-39(5,6)28(46-48-30)16-14-26(37)44-43-25/h13-24H2,1-12H3.
What are the key properties of 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene?
37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene has a molecular weight of 733.03 g/mol, XLogP of 9.70, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 37,37,38,38,39,39,40,40,41,41,42,42-dodecamethyl-5,6,11,12,17,18,23,24,29,30,35,36-dodecazaheptacyclo[32.2.1.14,7.110,13.116,19.122,25.128,31]dotetraconta-1(36),4,6,10,12,16,18,22,24,28,30,34-dodecaene is sourced from PubChem (CID 5247616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).