(2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene

C38H25IN4 — CID 137278666

IUPAC(2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene
SMILESIC1N2/C3=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=c4/cc/c([nH]4)=C(\c4ccccc4)C12C=C3
InChIInChI=1S/C38H25IN4/c39-37-38-23-22-33(43(37)38)27-16-17-28(40-27)34(24-10-4-1-5-11-24)29-18-19-30(41-29)35(25-12-6-2-7-13-25)31-20-21-32(42-31)36(38)26-14-8-3-9-15-26/h1-23,37,42H/b33-27-,34-29-,35-31-,36-32-
InChIKeyRAYIAPMKEIGGGT-YUDJSTIVSA-N
MW664.55 g/mol
LogP6.46
Rot. Bonds3

About (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene

(2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene (PubChem CID 137278666) has the molecular formula C38H25IN4 and a molecular weight of 664.55 g/mol. Its IUPAC name is (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene.

Molecular Properties

Compound Name(2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene
PubChem CID137278666
Molecular FormulaC38H25IN4
Molecular Weight664.55 g/mol
Exact Mass664.11
IUPAC Name(2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene
SMILESIC1N2/C3=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=c4/cc/c([nH]4)=C(\c4ccccc4)C12C=C3
InChIInChI=1S/C38H25IN4/c39-37-38-23-22-33(43(37)38)27-16-17-28(40-27)34(24-10-4-1-5-11-24)29-18-19-30(41-29)35(25-12-6-2-7-13-25)31-20-21-32(42-31)36(38)26-14-8-3-9-15-26/h1-23,37,42H/b33-27-,34-29-,35-31-,36-32-
InChIKeyRAYIAPMKEIGGGT-YUDJSTIVSA-N
XLogP6.46
TPSA43.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene?
The IUPAC name of (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene (CID 137278666) is (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene.
What is the SMILES notation for (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene?
The canonical SMILES for (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene is IC1N2/C3=C4/C=CC(=N4)/C(c4ccccc4)=C4/C=CC(=N4)/C(c4ccccc4)=c4/cc/c([nH]4)=C(\c4ccccc4)C12C=C3.
What is the InChIKey of (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene?
The InChIKey is RAYIAPMKEIGGGT-YUDJSTIVSA-N. The full InChI is InChI=1S/C38H25IN4/c39-37-38-23-22-33(43(37)38)27-16-17-28(40-27)34(24-10-4-1-5-11-24)29-18-19-30(41-29)35(25-12-6-2-7-13-25)31-20-21-32(42-31)36(38)26-14-8-3-9-15-26/h1-23,37,42H/b33-27-,34-29-,35-31-,36-32-.
What are the key properties of (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene?
(2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene has a molecular weight of 664.55 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,11Z,16Z)-19-iodo-2,7,12-triphenyl-18,22,23,24-tetrazahexacyclo[15.2.2.13,6.18,11.113,16.01,18]tetracosa-2,4,6,8(23),9,11,13(22),14,16,20-decaene is sourced from PubChem (CID 137278666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).