8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione

C36H18Br2O4 — CID 90470614

IUPAC8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione
SMILESCOc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c34)c75)-c1cc(Br)ccc1C6=O)C(=O)c1ccc(Br)cc1-2
InChIInChI=1S/C36H18Br2O4/c1-41-27-13-25-23-11-15(37)3-5-19(23)35(39)21-9-7-17-18-8-10-22-30-26(24-12-16(38)4-6-20(24)36(22)40)14-28(42-2)34(32(18)30)33(27)31(17)29(21)25/h3-14H,1-2H3
InChIKeyUYMSZDJQKLPTOA-UHFFFAOYSA-N
MW674.34 g/mol
LogP9.70
Rot. Bonds2

About 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione

8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione (PubChem CID 90470614) has the molecular formula C36H18Br2O4 and a molecular weight of 674.34 g/mol. Its IUPAC name is 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione.

Molecular Properties

Compound Name8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione
PubChem CID90470614
Molecular FormulaC36H18Br2O4
Molecular Weight674.34 g/mol
Exact Mass671.96
IUPAC Name8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione
SMILESCOc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c34)c75)-c1cc(Br)ccc1C6=O)C(=O)c1ccc(Br)cc1-2
InChIInChI=1S/C36H18Br2O4/c1-41-27-13-25-23-11-15(37)3-5-19(23)35(39)21-9-7-17-18-8-10-22-30-26(24-12-16(38)4-6-20(24)36(22)40)14-28(42-2)34(32(18)30)33(27)31(17)29(21)25/h3-14H,1-2H3
InChIKeyUYMSZDJQKLPTOA-UHFFFAOYSA-N
XLogP9.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.34
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione?
The IUPAC name of 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione (CID 90470614) is 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione.
What is the SMILES notation for 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione?
The canonical SMILES for 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione is COc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c34)c75)-c1cc(Br)ccc1C6=O)C(=O)c1ccc(Br)cc1-2.
What is the InChIKey of 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione?
The InChIKey is UYMSZDJQKLPTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18Br2O4/c1-41-27-13-25-23-11-15(37)3-5-19(23)35(39)21-9-7-17-18-8-10-22-30-26(24-12-16(38)4-6-20(24)36(22)40)14-28(42-2)34(32(18)30)33(27)31(17)29(21)25/h3-14H,1-2H3.
What are the key properties of 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione?
8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione has a molecular weight of 674.34 g/mol, XLogP of 9.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,25-dibromo-30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22(27),23,25,28-hexadecaene-12,21-dione is sourced from PubChem (CID 90470614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).