2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C32H44N12 — CID 46177316

IUPAC2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCCN1c2cc(ncn2)N(CCCC)c2cc(ncn2)N(CCCC)c2cc(ncn2)N(CCCC)c2cc1ncn2
InChIInChI=1S/C32H44N12/c1-5-9-13-41-25-17-27(35-21-33-25)42(14-10-6-2)29-19-31(39-23-37-29)44(16-12-8-4)32-20-30(38-24-40-32)43(15-11-7-3)28-18-26(41)34-22-36-28/h17-24H,5-16H2,1-4H3
InChIKeyDMSAIKPKZCBIRX-UHFFFAOYSA-N
MW596.79 g/mol
LogP6.91
Rot. Bonds12

About 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 46177316) has the molecular formula C32H44N12 and a molecular weight of 596.79 g/mol. Its IUPAC name is 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID46177316
Molecular FormulaC32H44N12
Molecular Weight596.79 g/mol
Exact Mass596.38
IUPAC Name2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCCN1c2cc(ncn2)N(CCCC)c2cc(ncn2)N(CCCC)c2cc(ncn2)N(CCCC)c2cc1ncn2
InChIInChI=1S/C32H44N12/c1-5-9-13-41-25-17-27(35-21-33-25)42(14-10-6-2)29-19-31(39-23-37-29)44(16-12-8-4)32-20-30(38-24-40-32)43(15-11-7-3)28-18-26(41)34-22-36-28/h17-24H,5-16H2,1-4H3
InChIKeyDMSAIKPKZCBIRX-UHFFFAOYSA-N
XLogP6.91
TPSA116.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.79
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 46177316) is 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CCCCN1c2cc(ncn2)N(CCCC)c2cc(ncn2)N(CCCC)c2cc(ncn2)N(CCCC)c2cc1ncn2.
What is the InChIKey of 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is DMSAIKPKZCBIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N12/c1-5-9-13-41-25-17-27(35-21-33-25)42(14-10-6-2)29-19-31(39-23-37-29)44(16-12-8-4)32-20-30(38-24-40-32)43(15-11-7-3)28-18-26(41)34-22-36-28/h17-24H,5-16H2,1-4H3.
What are the key properties of 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 596.79 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20-tetrabutyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 46177316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).