(2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene

C41H43N5 — CID 11563422

IUPAC(2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
SMILESCCC1=C(C)/C2=C/c3ccc([nH]3)/C(c3ccccc3)=c3/cc/c([nH]3)=C/c3[nH]c(c(CC)c3C)/C=c3\[nH]/c(c(CC)c3CC)=C\C1=N2
InChIInChI=1S/C41H43N5/c1-7-29-24(5)35-20-27-16-18-33(42-27)41(26-14-12-11-13-15-26)34-19-17-28(43-34)21-36-25(6)30(8-2)38(45-36)23-40-32(10-4)31(9-3)39(46-40)22-37(29)44-35/h11-23,42-44,46H,7-10H2,1-6H3/b27-20-,28-21-,35-20-,36-21-,37-22-,38-23-,39-22-,40-23-,41-33-,41-34-
InChIKeyCSCLPPWUZDVEHY-HHOCLKFESA-N
MW605.83 g/mol
LogP6.22
Rot. Bonds5

About (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene

(2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene (PubChem CID 11563422) has the molecular formula C41H43N5 and a molecular weight of 605.83 g/mol. Its IUPAC name is (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name(2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
PubChem CID11563422
Molecular FormulaC41H43N5
Molecular Weight605.83 g/mol
Exact Mass605.35
IUPAC Name(2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
SMILESCCC1=C(C)/C2=C/c3ccc([nH]3)/C(c3ccccc3)=c3/cc/c([nH]3)=C/c3[nH]c(c(CC)c3C)/C=c3\[nH]/c(c(CC)c3CC)=C\C1=N2
InChIInChI=1S/C41H43N5/c1-7-29-24(5)35-20-27-16-18-33(42-27)41(26-14-12-11-13-15-26)34-19-17-28(43-34)21-36-25(6)30(8-2)38(45-36)23-40-32(10-4)31(9-3)39(46-40)22-37(29)44-35/h11-23,42-44,46H,7-10H2,1-6H3/b27-20-,28-21-,35-20-,36-21-,37-22-,38-23-,39-22-,40-23-,41-33-,41-34-
InChIKeyCSCLPPWUZDVEHY-HHOCLKFESA-N
XLogP6.22
TPSA75.52 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene?
The IUPAC name of (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene (CID 11563422) is (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene is CCC1=C(C)/C2=C/c3ccc([nH]3)/C(c3ccccc3)=c3/cc/c([nH]3)=C/c3[nH]c(c(CC)c3C)/C=c3\[nH]/c(c(CC)c3CC)=C\C1=N2.
What is the InChIKey of (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene?
The InChIKey is CSCLPPWUZDVEHY-HHOCLKFESA-N. The full InChI is InChI=1S/C41H43N5/c1-7-29-24(5)35-20-27-16-18-33(42-27)41(26-14-12-11-13-15-26)34-19-17-28(43-34)21-36-25(6)30(8-2)38(45-36)23-40-32(10-4)31(9-3)39(46-40)22-37(29)44-35/h11-23,42-44,46H,7-10H2,1-6H3/b27-20-,28-21-,35-20-,36-21-,37-22-,38-23-,39-22-,40-23-,41-33-,41-34-.
What are the key properties of (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene?
(2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene has a molecular weight of 605.83 g/mol, XLogP of 6.22, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,12Z,16Z,22Z)-4,5,9,25-tetraethyl-10,24-dimethyl-17-phenyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 11563422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).