4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene

C33H40N4 — CID 54031751

IUPAC4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1C)=Cc1[nH]c(c(C)c1C)C=C1NC(=C2)C2=CCC(C)C(C)C12C
InChIInChI=1S/C33H40N4/c1-16-10-11-24-31-14-29-20(5)19(4)27(35-29)12-25-17(2)18(3)26(34-25)13-28-21(6)22(7)30(36-28)15-32(37-31)33(24,9)23(16)8/h11-16,23,34-37H,10H2,1-9H3
InChIKeyWJRWURBFJYCVIG-UHFFFAOYSA-N
MW492.71 g/mol
LogP6.09
Rot. Bonds

About 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene

4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene (PubChem CID 54031751) has the molecular formula C33H40N4 and a molecular weight of 492.71 g/mol. Its IUPAC name is 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene
PubChem CID54031751
Molecular FormulaC33H40N4
Molecular Weight492.71 g/mol
Exact Mass492.33
IUPAC Name4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1C)=Cc1[nH]c(c(C)c1C)C=C1NC(=C2)C2=CCC(C)C(C)C12C
InChIInChI=1S/C33H40N4/c1-16-10-11-24-31-14-29-20(5)19(4)27(35-29)12-25-17(2)18(3)26(34-25)13-28-21(6)22(7)30(36-28)15-32(37-31)33(24,9)23(16)8/h11-16,23,34-37H,10H2,1-9H3
InChIKeyWJRWURBFJYCVIG-UHFFFAOYSA-N
XLogP6.09
TPSA59.40 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene (CID 54031751) is 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene is Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1C)=Cc1[nH]c(c(C)c1C)C=C1NC(=C2)C2=CCC(C)C(C)C12C.
What is the InChIKey of 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is WJRWURBFJYCVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4/c1-16-10-11-24-31-14-29-20(5)19(4)27(35-29)12-25-17(2)18(3)26(34-25)13-28-21(6)22(7)30(36-28)15-32(37-31)33(24,9)23(16)8/h11-16,23,34-37H,10H2,1-9H3.
What are the key properties of 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene?
4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 492.71 g/mol, XLogP of 6.09, 0 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15,22,23,24-nonamethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 54031751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).