4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid

C31H22N4O2 — CID 173078836

IUPAC4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3[nH]c2C=c2[nH]c(c4ccccc24)=Cc2ccc([nH]2)C=c2ccc([nH]2)=C3)cc1
InChIInChI=1S/C31H22N4O2/c36-31(37)19-7-5-18(6-8-19)27-15-24-14-22-10-9-20(32-22)13-21-11-12-23(33-21)16-28-25-3-1-2-4-26(25)29(35-28)17-30(27)34-24/h1-17,32-35H,(H,36,37)
InChIKeyBUWGEXLQCNCNMK-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.15
Rot. Bonds2

About 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid

4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid (PubChem CID 173078836) has the molecular formula C31H22N4O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid
PubChem CID173078836
Molecular FormulaC31H22N4O2
Molecular Weight482.54 g/mol
Exact Mass482.17
IUPAC Name4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3[nH]c2C=c2[nH]c(c4ccccc24)=Cc2ccc([nH]2)C=c2ccc([nH]2)=C3)cc1
InChIInChI=1S/C31H22N4O2/c36-31(37)19-7-5-18(6-8-19)27-15-24-14-22-10-9-20(32-22)13-21-11-12-23(33-21)16-28-25-3-1-2-4-26(25)29(35-28)17-30(27)34-24/h1-17,32-35H,(H,36,37)
InChIKeyBUWGEXLQCNCNMK-UHFFFAOYSA-N
XLogP3.15
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

Analyze 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid?
The IUPAC name of 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid (CID 173078836) is 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid.
What is the SMILES notation for 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid?
The canonical SMILES for 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid is O=C(O)c1ccc(-c2cc3[nH]c2C=c2[nH]c(c4ccccc24)=Cc2ccc([nH]2)C=c2ccc([nH]2)=C3)cc1.
What is the InChIKey of 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid?
The InChIKey is BUWGEXLQCNCNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O2/c36-31(37)19-7-5-18(6-8-19)27-15-24-14-22-10-9-20(32-22)13-21-11-12-23(33-21)16-28-25-3-1-2-4-26(25)29(35-28)17-30(27)34-24/h1-17,32-35H,(H,36,37).
What are the key properties of 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid?
4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid has a molecular weight of 482.54 g/mol, XLogP of 3.15, 2 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-4-yl)benzoic acid is sourced from PubChem (CID 173078836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).