4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene

C37H44N4 — CID 126540096

IUPAC4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene
SMILESCCc1c(CC)c2n3c1C=c1c(CC)c(CC)c4n1C31n3c(c(CC)c(CC)c3C=c3c(CC)c(CC)c(n31)=C2)C=4
InChIInChI=1S/C37H44N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34-20-36-28(16-8)27(15-7)35-19-33-24(12-4)23(11-3)31-17-29(21)38(30)37(39(31)33,40(32)34)41(35)36/h17-20H,9-16H2,1-8H3
InChIKeyDMPISWXSPGCTQN-UHFFFAOYSA-N
MW544.79 g/mol
LogP4.17
Rot. Bonds8

About 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene

4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene (PubChem CID 126540096) has the molecular formula C37H44N4 and a molecular weight of 544.79 g/mol. Its IUPAC name is 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene
PubChem CID126540096
Molecular FormulaC37H44N4
Molecular Weight544.79 g/mol
Exact Mass544.36
IUPAC Name4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene
SMILESCCc1c(CC)c2n3c1C=c1c(CC)c(CC)c4n1C31n3c(c(CC)c(CC)c3C=c3c(CC)c(CC)c(n31)=C2)C=4
InChIInChI=1S/C37H44N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34-20-36-28(16-8)27(15-7)35-19-33-24(12-4)23(11-3)31-17-29(21)38(30)37(39(31)33,40(32)34)41(35)36/h17-20H,9-16H2,1-8H3
InChIKeyDMPISWXSPGCTQN-UHFFFAOYSA-N
XLogP4.17
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene?
The IUPAC name of 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene (CID 126540096) is 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene is CCc1c(CC)c2n3c1C=c1c(CC)c(CC)c4n1C31n3c(c(CC)c(CC)c3C=c3c(CC)c(CC)c(n31)=C2)C=4.
What is the InChIKey of 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene?
The InChIKey is DMPISWXSPGCTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34-20-36-28(16-8)27(15-7)35-19-33-24(12-4)23(11-3)31-17-29(21)38(30)37(39(31)33,40(32)34)41(35)36/h17-20H,9-16H2,1-8H3.
What are the key properties of 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene?
4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene has a molecular weight of 544.79 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15,19,20-octaethyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 126540096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).