5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C46H34BrNO4 — CID 87694785

IUPAC5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccccc3)c3c4cccc5c(Br)ccc(c6c(Oc7ccccc7)cc(c2c36)C1=O)c54
InChIInChI=1S/C46H34BrNO4/c1-25(2)29-17-11-18-30(26(3)4)44(29)48-45(49)34-23-37(51-27-13-7-5-8-14-27)41-32-20-12-19-31-36(47)22-21-33(39(31)32)42-38(52-28-15-9-6-10-16-28)24-35(46(48)50)40(34)43(41)42/h5-26H,1-4H3
InChIKeyGWRODCYAHLDDIN-UHFFFAOYSA-N
MW744.69 g/mol
LogP13.13
Rot. Bonds7

About 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 87694785) has the molecular formula C46H34BrNO4 and a molecular weight of 744.69 g/mol. Its IUPAC name is 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

Compound Name5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
PubChem CID87694785
Molecular FormulaC46H34BrNO4
Molecular Weight744.69 g/mol
Exact Mass743.17
IUPAC Name5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccccc3)c3c4cccc5c(Br)ccc(c6c(Oc7ccccc7)cc(c2c36)C1=O)c54
InChIInChI=1S/C46H34BrNO4/c1-25(2)29-17-11-18-30(26(3)4)44(29)48-45(49)34-23-37(51-27-13-7-5-8-14-27)41-32-20-12-19-31-36(47)22-21-33(39(31)32)42-38(52-28-15-9-6-10-16-28)24-35(46(48)50)40(34)43(41)42/h5-26H,1-4H3
InChIKeyGWRODCYAHLDDIN-UHFFFAOYSA-N
XLogP13.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.69
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The IUPAC name of 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 87694785) is 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.
What is the SMILES notation for 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The canonical SMILES for 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccccc3)c3c4cccc5c(Br)ccc(c6c(Oc7ccccc7)cc(c2c36)C1=O)c54.
What is the InChIKey of 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The InChIKey is GWRODCYAHLDDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34BrNO4/c1-25(2)29-17-11-18-30(26(3)4)44(29)48-45(49)34-23-37(51-27-13-7-5-8-14-27)41-32-20-12-19-31-36(47)22-21-33(39(31)32)42-38(52-28-15-9-6-10-16-28)24-35(46(48)50)40(34)43(41)42/h5-26H,1-4H3.
What are the key properties of 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 744.69 g/mol, XLogP of 13.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 87694785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).