2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene

C44H32N4 — CID 91265450

IUPAC2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3cc2c[nH]3)cc1
InChIInChI=1S/C44H32N4/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/h1-28,45-48H
InChIKeyAMOKDDJNBDQYJO-UHFFFAOYSA-N
MW616.77 g/mol
LogP6.30
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(24),5,7,9,11,13,15,17,19-decaene

2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene (PubChem CID 91265450) has the molecular formula C44H32N4 and a molecular weight of 616.77 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(24),5,7,9,11,13,15,17,19-decaene.

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(24),5,7,9,11,13,15,17,19-decaene
PubChem CID91265450
Molecular FormulaC44H32N4
Molecular Weight616.77 g/mol
Exact Mass616.26
IUPAC Name2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3cc2c[nH]3)cc1
InChIInChI=1S/C44H32N4/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/h1-28,45-48H
InChIKeyAMOKDDJNBDQYJO-UHFFFAOYSA-N
XLogP6.30
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene with MolForge

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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(24),5,7,9,11,13,15,17,19-decaene?
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(24),5,7,9,11,13,15,17,19-decaene (CID 91265450) is 2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene.
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(24),5,7,9,11,13,15,17,19-decaene?
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(24),5,7,9,11,13,15,17,19-decaene is c1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3cc2c[nH]3)cc1.
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(24),5,7,9,11,13,15,17,19-decaene?
The InChIKey is AMOKDDJNBDQYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4/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/h1-28,45-48H.
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(24),5,7,9,11,13,15,17,19-decaene?
2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene has a molecular weight of 616.77 g/mol, XLogP of 6.30, 4 rotatable bonds, 4 hydrogen bond donors, and 0 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(24),5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 91265450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).