(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene

C38H25IN4 — CID 137278667

IUPAC(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene
SMILESIC1C2=N/C(=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/ccc([nH]3)=C1c1ccccc1)C=C2
InChIInChI=1S/C38H25IN4/c39-38-34-23-17-28(41-34)27-16-18-29(40-27)35(24-10-4-1-5-11-24)30-19-20-31(42-30)36(25-12-6-2-7-13-25)32-21-22-33(43-32)37(38)26-14-8-3-9-15-26/h1-23,38,43H/b28-27-,35-30-,36-32-,37-33?
InChIKeyDEBFCJYTRBXBQW-KZWMPFHGSA-N
MW664.55 g/mol
LogP6.89
Rot. Bonds3

About (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene

(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene (PubChem CID 137278667) has the molecular formula C38H25IN4 and a molecular weight of 664.55 g/mol. Its IUPAC name is (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene.

Molecular Properties

Compound Name(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene
PubChem CID137278667
Molecular FormulaC38H25IN4
Molecular Weight664.55 g/mol
Exact Mass664.11
IUPAC Name(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene
SMILESIC1C2=N/C(=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/ccc([nH]3)=C1c1ccccc1)C=C2
InChIInChI=1S/C38H25IN4/c39-38-34-23-17-28(41-34)27-16-18-29(40-27)35(24-10-4-1-5-11-24)30-19-20-31(42-30)36(25-12-6-2-7-13-25)32-21-22-33(43-32)37(38)26-14-8-3-9-15-26/h1-23,38,43H/b28-27-,35-30-,36-32-,37-33?
InChIKeyDEBFCJYTRBXBQW-KZWMPFHGSA-N
XLogP6.89
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.55
LogP ≤ 56.89
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'}

Analyze (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene with MolForge

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Related Compounds

2,7-Bis(2,3,4,5,6-pentafluorophenyl)-12,13-diphenyl-17,18,19-triazatetracyclo[12.2.1.13,6.18,11]nonadeca-1(17),2,4,6(19),7,9,11,13,15-nonaene
CID 101793843
CID 518895
CID 518895
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21H-corrin
CID 50878545
5,10,15-tris(2,6-difluorophenyl)-21H-corrin
CID 87498317
(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
5,10,15-tris(4-fluorophenyl)-21H-corrin
CID 102489054
2,7,12,17-Tetraphenyl-24-(trifluoromethyl)-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 136159564
6,11,16-Tris(2,3,4,5,6-pentafluorophenyl)-9,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 136676943
12,27-Bis(4-fluorophenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
CID 137274511
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22H-corrin
CID 170920513
6,11,16-Tris(2,3,4,5,6-pentafluorophenyl)-8,20,21,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15,17(20),18-decaene
CID 177435478
Nickel;5,10,15,20-tetraphenylporphyrin
CID 518894

Frequently Asked Questions

What is the IUPAC name of (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene?
The IUPAC name of (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene (CID 137278667) is (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene.
What is the SMILES notation for (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene?
The canonical SMILES for (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene is IC1C2=N/C(=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/ccc([nH]3)=C1c1ccccc1)C=C2.
What is the InChIKey of (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene?
The InChIKey is DEBFCJYTRBXBQW-KZWMPFHGSA-N. The full InChI is InChI=1S/C38H25IN4/c39-38-34-23-17-28(41-34)27-16-18-29(40-27)35(24-10-4-1-5-11-24)30-19-20-31(42-30)36(25-12-6-2-7-13-25)32-21-22-33(43-32)37(38)26-14-8-3-9-15-26/h1-23,38,43H/b28-27-,35-30-,36-32-,37-33?.
What are the key properties of (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene?
(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene has a molecular weight of 664.55 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene is sourced from PubChem (CID 137278667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).