1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene

C42H68N4 — CID 101021565

IUPAC1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene
SMILESC1CCN2CCCC3=C4CCCN(CC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C42H68N4/c1-3-23-43-27-7-15-35-37-17-9-29-44(24-4-1)30-10-18-38-36(16-8-28-43)40-20-12-32-45-25-5-2-6-26-46(34-14-22-42(38)40)33-13-21-41(37)39(35)19-11-31-45/h1-34H2
InChIKeyCGYHSNNURSTZMP-UHFFFAOYSA-N
MW629.03 g/mol
LogP9.06
Rot. Bonds

About 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene

1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene (PubChem CID 101021565) has the molecular formula C42H68N4 and a molecular weight of 629.03 g/mol. Its IUPAC name is 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene.

Molecular Properties

Compound Name1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene
PubChem CID101021565
Molecular FormulaC42H68N4
Molecular Weight629.03 g/mol
Exact Mass628.54
IUPAC Name1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene
SMILESC1CCN2CCCC3=C4CCCN(CC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C42H68N4/c1-3-23-43-27-7-15-35-37-17-9-29-44(24-4-1)30-10-18-38-36(16-8-28-43)40-20-12-32-45-25-5-2-6-26-46(34-14-22-42(38)40)33-13-21-41(37)39(35)19-11-31-45/h1-34H2
InChIKeyCGYHSNNURSTZMP-UHFFFAOYSA-N
XLogP9.06
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene?
The IUPAC name of 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene (CID 101021565) is 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene.
What is the SMILES notation for 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene?
The canonical SMILES for 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene is C1CCN2CCCC3=C4CCCN(CC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCN(CCCC3=C4CCC1)CCC2.
What is the InChIKey of 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene?
The InChIKey is CGYHSNNURSTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N4/c1-3-23-43-27-7-15-35-37-17-9-29-44(24-4-1)30-10-18-38-36(16-8-28-43)40-20-12-32-45-25-5-2-6-26-46(34-14-22-42(38)40)33-13-21-41(37)39(35)19-11-31-45/h1-34H2.
What are the key properties of 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene?
1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene has a molecular weight of 629.03 g/mol, XLogP of 9.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,19,28-tetrazaheptacyclo[26.8.5.510,19.05,24.06,23.014,33.015,32]hexatetraconta-5(24),6(23),14,32-tetraene is sourced from PubChem (CID 101021565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).