1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene

C44H72N4 — CID 101021567

IUPAC1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene
SMILESC1CCCN2CCCC3=C4CCCN(CC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C44H72N4/c1-2-6-26-46-31-11-19-39-37-17-9-29-45(25-5-1)30-10-18-38-40(20-12-32-46)44-24-16-36-48-28-8-4-3-7-27-47(34-14-22-42(38)44)33-13-21-41(37)43(39)23-15-35-48/h1-36H2
InChIKeyBSRJHWHLYSDTGV-UHFFFAOYSA-N
MW657.09 g/mol
LogP9.84
Rot. Bonds

About 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene

1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene (PubChem CID 101021567) has the molecular formula C44H72N4 and a molecular weight of 657.09 g/mol. Its IUPAC name is 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene.

Molecular Properties

Compound Name1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene
PubChem CID101021567
Molecular FormulaC44H72N4
Molecular Weight657.09 g/mol
Exact Mass656.58
IUPAC Name1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene
SMILESC1CCCN2CCCC3=C4CCCN(CC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C44H72N4/c1-2-6-26-46-31-11-19-39-37-17-9-29-45(25-5-1)30-10-18-38-40(20-12-32-46)44-24-16-36-48-28-8-4-3-7-27-47(34-14-22-42(38)44)33-13-21-41(37)43(39)23-15-35-48/h1-36H2
InChIKeyBSRJHWHLYSDTGV-UHFFFAOYSA-N
XLogP9.84
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.09
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene?
The IUPAC name of 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene (CID 101021567) is 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene.
What is the SMILES notation for 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene?
The canonical SMILES for 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene is C1CCCN2CCCC3=C4CCCN(CC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCN(CCCC3=C4CCC1)CCC2.
What is the InChIKey of 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene?
The InChIKey is BSRJHWHLYSDTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N4/c1-2-6-26-46-31-11-19-39-37-17-9-29-45(25-5-1)30-10-18-38-40(20-12-32-46)44-24-16-36-48-28-8-4-3-7-27-47(34-14-22-42(38)44)33-13-21-41(37)43(39)23-15-35-48/h1-36H2.
What are the key properties of 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene?
1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene has a molecular weight of 657.09 g/mol, XLogP of 9.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,17,26-tetrazaheptacyclo[24.10.6.310,32.317,31.05,22.06,21.030,33]octatetraconta-5(22),6(21),30(33),31-tetraene is sourced from PubChem (CID 101021567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).