2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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

C44H28N2O2 — CID 15386884

IUPAC2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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(o1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1
InChIInChI=1S/C44H28N2O2/c1-5-13-29(14-6-1)41-33-21-22-34(45-33)42(30-15-7-2-8-16-30)39-27-28-40(48-39)44(32-19-11-4-12-20-32)36-24-23-35(46-36)43(31-17-9-3-10-18-31)38-26-25-37(41)47-38/h1-28H/b41-33-,41-37-,42-34-,42-39-,43-35-,43-38-,44-36-,44-40-
InChIKeyDBTHKBKMITUMJW-RKKMNUGNSA-N
MW616.72 g/mol
LogP11.85
Rot. Bonds4

About 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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-21,23-dioxa-22,24-diazapentacyclo[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 15386884) has the molecular formula C44H28N2O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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-21,23-dioxa-22,24-diazapentacyclo[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 CID15386884
Molecular FormulaC44H28N2O2
Molecular Weight616.72 g/mol
Exact Mass616.22
IUPAC Name2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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(o1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1
InChIInChI=1S/C44H28N2O2/c1-5-13-29(14-6-1)41-33-21-22-34(45-33)42(30-15-7-2-8-16-30)39-27-28-40(48-39)44(32-19-11-4-12-20-32)36-24-23-35(46-36)43(31-17-9-3-10-18-31)38-26-25-37(41)47-38/h1-28H/b41-33-,41-37-,42-34-,42-39-,43-35-,43-38-,44-36-,44-40-
InChIKeyDBTHKBKMITUMJW-RKKMNUGNSA-N
XLogP11.85
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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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2,2-Difluoro-6,16-bis(3-fluorophenyl)-11-(4-fluorophenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
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2,2-Difluoro-6,11,16-tris(3-fluorophenyl)-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
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2,2-Difluoro-11-(3-fluoro-5-isocyanophenyl)-6,16-diphenyl-7,15-dioxa-3-aza-1-azonia-2-boranuidapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(18),4(8),5,9,11,13,16-heptaene
CID 169306734

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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-21,23-dioxa-22,24-diazapentacyclo[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 15386884) is 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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-21,23-dioxa-22,24-diazapentacyclo[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-21,23-dioxa-22,24-diazapentacyclo[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(o1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc(o3)c2-c2ccccc2)C=C1.
What is the InChIKey of 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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 DBTHKBKMITUMJW-RKKMNUGNSA-N. The full InChI is InChI=1S/C44H28N2O2/c1-5-13-29(14-6-1)41-33-21-22-34(45-33)42(30-15-7-2-8-16-30)39-27-28-40(48-39)44(32-19-11-4-12-20-32)36-24-23-35(46-36)43(31-17-9-3-10-18-31)38-26-25-37(41)47-38/h1-28H/b41-33-,41-37-,42-34-,42-39-,43-35-,43-38-,44-36-,44-40-.
What are the key properties of 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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-21,23-dioxa-22,24-diazapentacyclo[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 616.72 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetraphenyl-21,23-dioxa-22,24-diazapentacyclo[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 15386884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).