2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene

C56H39Cl4N3 — CID 23583773

IUPAC2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene
SMILESClc1ccc(C2c3ccc([nH]3)C(c3ccc(Cl)cc3)c3ccc([nH]3)C(c3ccc(Cl)cc3)c3cc(c4ccc(-c5ccccc5)ccc3-4)C(c3ccc(Cl)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C56H39Cl4N3/c57-39-16-6-35(7-17-39)53-45-32-46(44-25-15-34(14-24-43(44)45)33-4-2-1-3-5-33)54(36-8-18-40(58)19-9-36)48-27-29-50(62-48)56(38-12-22-42(60)23-13-38)52-31-30-51(63-52)55(49-28-26-47(53)61-49)37-10-20-41(59)21-11-37/h1-32,53-56,61-63H
InChIKeyPHUOGRIUUGXLJW-UHFFFAOYSA-N
MW895.76 g/mol
LogP16.09
Rot. Bonds5

About 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene

2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene (PubChem CID 23583773) has the molecular formula C56H39Cl4N3 and a molecular weight of 895.76 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene
PubChem CID23583773
Molecular FormulaC56H39Cl4N3
Molecular Weight895.76 g/mol
Exact Mass893.19
IUPAC Name2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene
SMILESClc1ccc(C2c3ccc([nH]3)C(c3ccc(Cl)cc3)c3ccc([nH]3)C(c3ccc(Cl)cc3)c3cc(c4ccc(-c5ccccc5)ccc3-4)C(c3ccc(Cl)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C56H39Cl4N3/c57-39-16-6-35(7-17-39)53-45-32-46(44-25-15-34(14-24-43(44)45)33-4-2-1-3-5-33)54(36-8-18-40(58)19-9-36)48-27-29-50(62-48)56(38-12-22-42(60)23-13-38)52-31-30-51(63-52)55(49-28-26-47(53)61-49)37-10-20-41(59)21-11-37/h1-32,53-56,61-63H
InChIKeyPHUOGRIUUGXLJW-UHFFFAOYSA-N
XLogP16.09
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.76
LogP ≤ 516.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene?
The IUPAC name of 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene (CID 23583773) is 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene?
The canonical SMILES for 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene is Clc1ccc(C2c3ccc([nH]3)C(c3ccc(Cl)cc3)c3ccc([nH]3)C(c3ccc(Cl)cc3)c3cc(c4ccc(-c5ccccc5)ccc3-4)C(c3ccc(Cl)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene?
The InChIKey is PHUOGRIUUGXLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39Cl4N3/c57-39-16-6-35(7-17-39)53-45-32-46(44-25-15-34(14-24-43(44)45)33-4-2-1-3-5-33)54(36-8-18-40(58)19-9-36)48-27-29-50(62-48)56(38-12-22-42(60)23-13-38)52-31-30-51(63-52)55(49-28-26-47(53)61-49)37-10-20-41(59)21-11-37/h1-32,53-56,61-63H.
What are the key properties of 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene?
2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene has a molecular weight of 895.76 g/mol, XLogP of 16.09, 5 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(4-chlorophenyl)-22-phenyl-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),3,5,8,10,13,15,18,20,22,24-undecaene is sourced from PubChem (CID 23583773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).