2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C44H29N3O — CID 15344563

IUPAC2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1
InChIInChI=1S/C44H29N3O/c1-5-13-29(14-6-1)41-33-21-22-34(45-33)42(30-15-7-2-8-16-30)36-24-26-38(47-36)44(32-19-11-4-12-20-32)40-28-27-39(48-40)43(31-17-9-3-10-18-31)37-25-23-35(41)46-37/h1-28,45H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyHBIKZBOKDYMKNC-JAAFTSFNSA-N
MW615.74 g/mol
LogP11.59
Rot. Bonds4

About 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 15344563) has the molecular formula C44H29N3O and a molecular weight of 615.74 g/mol. Its IUPAC name is 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID15344563
Molecular FormulaC44H29N3O
Molecular Weight615.74 g/mol
Exact Mass615.23
IUPAC Name2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1
InChIInChI=1S/C44H29N3O/c1-5-13-29(14-6-1)41-33-21-22-34(45-33)42(30-15-7-2-8-16-30)36-24-26-38(47-36)44(32-19-11-4-12-20-32)40-28-27-39(48-40)43(31-17-9-3-10-18-31)37-25-23-35(41)46-37/h1-28,45H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyHBIKZBOKDYMKNC-JAAFTSFNSA-N
XLogP11.59
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

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Related Compounds

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21-Oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene
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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 15344563) is 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1.
What is the InChIKey of 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is HBIKZBOKDYMKNC-JAAFTSFNSA-N. The full InChI is InChI=1S/C44H29N3O/c1-5-13-29(14-6-1)41-33-21-22-34(45-33)42(30-15-7-2-8-16-30)36-24-26-38(47-36)44(32-19-11-4-12-20-32)40-28-27-39(48-40)43(31-17-9-3-10-18-31)37-25-23-35(41)46-37/h1-28,45H/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 615.74 g/mol, XLogP of 11.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetraphenyl-21-oxa-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 15344563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).