5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine

C44H38I2N2 — CID 162418495

IUPAC5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine
SMILESCC(C)(C)c1ccc2c(I)c(-c3c(I)c4ccc(C(C)(C)C)cc4c4ccc5ccc(N)cc5c34)c3c4cc(N)ccc4ccc3c2c1
InChIInChI=1S/C44H38I2N2/c1-43(2,3)25-11-17-31-35(19-25)29-15-9-23-7-13-27(47)21-33(23)37(29)39(41(31)45)40-38-30(16-10-24-8-14-28(48)22-34(24)38)36-20-26(44(4,5)6)12-18-32(36)42(40)46/h7-22H,47-48H2,1-6H3
InChIKeyRRPXLXNHIODGIR-UHFFFAOYSA-N
MW848.61 g/mol
LogP13.24
Rot. Bonds1

About 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine

5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine (PubChem CID 162418495) has the molecular formula C44H38I2N2 and a molecular weight of 848.61 g/mol. Its IUPAC name is 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine.

Molecular Properties

Compound Name5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine
PubChem CID162418495
Molecular FormulaC44H38I2N2
Molecular Weight848.61 g/mol
Exact Mass848.11
IUPAC Name5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine
SMILESCC(C)(C)c1ccc2c(I)c(-c3c(I)c4ccc(C(C)(C)C)cc4c4ccc5ccc(N)cc5c34)c3c4cc(N)ccc4ccc3c2c1
InChIInChI=1S/C44H38I2N2/c1-43(2,3)25-11-17-31-35(19-25)29-15-9-23-7-13-27(47)21-33(23)37(29)39(41(31)45)40-38-30(16-10-24-8-14-28(48)22-34(24)38)36-20-26(44(4,5)6)12-18-32(36)42(40)46/h7-22H,47-48H2,1-6H3
InChIKeyRRPXLXNHIODGIR-UHFFFAOYSA-N
XLogP13.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.61
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine?
The IUPAC name of 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine (CID 162418495) is 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine.
What is the SMILES notation for 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine?
The canonical SMILES for 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine is CC(C)(C)c1ccc2c(I)c(-c3c(I)c4ccc(C(C)(C)C)cc4c4ccc5ccc(N)cc5c34)c3c4cc(N)ccc4ccc3c2c1.
What is the InChIKey of 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine?
The InChIKey is RRPXLXNHIODGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38I2N2/c1-43(2,3)25-11-17-31-35(19-25)29-15-9-23-7-13-27(47)21-33(23)37(29)39(41(31)45)40-38-30(16-10-24-8-14-28(48)22-34(24)38)36-20-26(44(4,5)6)12-18-32(36)42(40)46/h7-22H,47-48H2,1-6H3.
What are the key properties of 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine?
5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine has a molecular weight of 848.61 g/mol, XLogP of 13.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-9-tert-butyl-6-iodochrysen-5-yl)-9-tert-butyl-6-iodochrysen-3-amine is sourced from PubChem (CID 162418495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).