12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]

C37H16Br2Cl2O2 — CID 138662248

IUPAC12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
SMILESClc1ccc2c(c1)C1(c3cc(Cl)ccc3-2)c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21
InChIInChI=1S/C37H16Br2Cl2O2/c38-27-15-26-34(36-31(27)21-5-1-3-7-29(21)43-36)33-25(16-28(39)35-32(33)22-6-2-4-8-30(22)42-35)37(26)23-13-17(40)9-11-19(23)20-12-10-18(41)14-24(20)37/h1-16H
InChIKeyMOTNQDKOYIYZOG-UHFFFAOYSA-N
MW723.25 g/mol
LogP12.66
Rot. Bonds

About 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]

12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] (PubChem CID 138662248) has the molecular formula C37H16Br2Cl2O2 and a molecular weight of 723.25 g/mol. Its IUPAC name is 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene].

Molecular Properties

Compound Name12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
PubChem CID138662248
Molecular FormulaC37H16Br2Cl2O2
Molecular Weight723.25 g/mol
Exact Mass719.89
IUPAC Name12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
SMILESClc1ccc2c(c1)C1(c3cc(Cl)ccc3-2)c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21
InChIInChI=1S/C37H16Br2Cl2O2/c38-27-15-26-34(36-31(27)21-5-1-3-7-29(21)43-36)33-25(16-28(39)35-32(33)22-6-2-4-8-30(22)42-35)37(26)23-13-17(40)9-11-19(23)20-12-10-18(41)14-24(20)37/h1-16H
InChIKeyMOTNQDKOYIYZOG-UHFFFAOYSA-N
XLogP12.66
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.25
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] with MolForge

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Related Compounds

5',9'-dibromospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122634674
12-bromo-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2,4,6,8,11,13,17,19(27),20,22,24-dodecaene
CID 138569699
12,18-dibromospiro[10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]
CID 145010498
4-tert-butyl-N-(4-tert-butylphenyl)aniline;12,18-dibromospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene];12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 160768217
12,22-dibromo-15,15,19,19-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2,4,6,8,11,13,17,20(25),21,23,26-dodecaene
CID 142355697
12,22-dibromo-15,15,19,19-tetramethyl-4-oxaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2,5,7,9,11,13,17,20(25),21,23,26-dodecaene
CID 142355688
9-chloro-7,7-dimethyl-5-phenylfluoreno[4,3-b][1]benzofuran
CID 138569742
1-bromo-2-phenylbenzene;12,18-dibromo-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one;12,18-dibromo-15-(2-phenylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-ol
CID 157433927
16,30-dibromo-22-oxaheptacyclo[18.11.0.02,7.08,13.014,19.021,29.023,28]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,20,23,25,27,29-pentadecaene
CID 137101997
CID 129023261
CID 129023261
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 157381043
2'-fluoro-9,15-dimethylspiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-12,9'-fluorene]
CID 167154764

Frequently Asked Questions

What is the IUPAC name of 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
The IUPAC name of 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] (CID 138662248) is 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene].
What is the SMILES notation for 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
The canonical SMILES for 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] is Clc1ccc2c(c1)C1(c3cc(Cl)ccc3-2)c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21.
What is the InChIKey of 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
The InChIKey is MOTNQDKOYIYZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H16Br2Cl2O2/c38-27-15-26-34(36-31(27)21-5-1-3-7-29(21)43-36)33-25(16-28(39)35-32(33)22-6-2-4-8-30(22)42-35)37(26)23-13-17(40)9-11-19(23)20-12-10-18(41)14-24(20)37/h1-16H.
What are the key properties of 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]?
12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] has a molecular weight of 723.25 g/mol, XLogP of 12.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-dibromo-2',7'-dichlorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene] is sourced from PubChem (CID 138662248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).