2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine

C27H22Cl2I2N5- — CID 171793831

IUPAC2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine
SMILESNC(N)=NCCn1c2ccc([I-]I)cc2c2cc(-c3ccc(Cl)c(Cl)c3)c(Nc3ccccc3)cc21
InChIInChI=1S/C27H22Cl2I2N5/c28-22-8-6-16(12-23(22)29)19-14-21-20-13-17(31-30)7-9-25(20)36(11-10-34-27(32)33)26(21)15-24(19)35-18-4-2-1-3-5-18/h1-9,12-15,35H,10-11H2,(H4,32,33,34)/q-1
InChIKeyXCKJIQNJAZCBTF-UHFFFAOYSA-N
MW741.22 g/mol
LogP4.39
Rot. Bonds7

About 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine

2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine (PubChem CID 171793831) has the molecular formula C27H22Cl2I2N5- and a molecular weight of 741.22 g/mol. Its IUPAC name is 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine
PubChem CID171793831
Molecular FormulaC27H22Cl2I2N5-
Molecular Weight741.22 g/mol
Exact Mass739.93
IUPAC Name2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine
SMILESNC(N)=NCCn1c2ccc([I-]I)cc2c2cc(-c3ccc(Cl)c(Cl)c3)c(Nc3ccccc3)cc21
InChIInChI=1S/C27H22Cl2I2N5/c28-22-8-6-16(12-23(22)29)19-14-21-20-13-17(31-30)7-9-25(20)36(11-10-34-27(32)33)26(21)15-24(19)35-18-4-2-1-3-5-18/h1-9,12-15,35H,10-11H2,(H4,32,33,34)/q-1
InChIKeyXCKJIQNJAZCBTF-UHFFFAOYSA-N
XLogP4.39
TPSA81.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.22
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine (CID 171793831) is 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine is NC(N)=NCCn1c2ccc([I-]I)cc2c2cc(-c3ccc(Cl)c(Cl)c3)c(Nc3ccccc3)cc21.
What is the InChIKey of 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine?
The InChIKey is XCKJIQNJAZCBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2I2N5/c28-22-8-6-16(12-23(22)29)19-14-21-20-13-17(31-30)7-9-25(20)36(11-10-34-27(32)33)26(21)15-24(19)35-18-4-2-1-3-5-18/h1-9,12-15,35H,10-11H2,(H4,32,33,34)/q-1.
What are the key properties of 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine?
2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine has a molecular weight of 741.22 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-anilino-3-(3,4-dichlorophenyl)-6-iodoiodanuidylcarbazol-9-yl]ethyl]guanidine is sourced from PubChem (CID 171793831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).