2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C44H30N4 — CID 135850447

IUPAC2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESC1=C/C2=C(\c3ccccc3)C3=CN=C(C3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-27-40(45-28-33)44(32-19-11-4-12-20-32)39-26-25-38(48-39)43(31-17-9-3-10-18-31)37-24-23-36(47-37)42(30-15-7-2-8-16-30)35-22-21-34(41)46-35/h1-26,28,47H,27H2/b41-33+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+
InChIKeyFREOPWHOFQWTTG-QUILPVNTSA-N
MW614.75 g/mol
LogP8.00
Rot. Bonds4

About 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 135850447) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID135850447
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESC1=C/C2=C(\c3ccccc3)C3=CN=C(C3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-27-40(45-28-33)44(32-19-11-4-12-20-32)39-26-25-38(48-39)43(31-17-9-3-10-18-31)37-24-23-36(47-37)42(30-15-7-2-8-16-30)35-22-21-34(41)46-35/h1-26,28,47H,27H2/b41-33+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+
InChIKeyFREOPWHOFQWTTG-QUILPVNTSA-N
XLogP8.00
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 135850447) is 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is C1=C/C2=C(\c3ccccc3)C3=CN=C(C3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2.
What is the InChIKey of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is FREOPWHOFQWTTG-QUILPVNTSA-N. The full InChI is InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-27-40(45-28-33)44(32-19-11-4-12-20-32)39-26-25-38(48-39)43(31-17-9-3-10-18-31)37-24-23-36(47-37)42(30-15-7-2-8-16-30)35-22-21-34(41)46-35/h1-26,28,47H,27H2/b41-33+,41-34-,42-35-,42-36-,43-37-,43-38-,44-39-,44-40+.
What are the key properties of 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 614.75 g/mol, XLogP of 8.00, 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-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 135850447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).