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

C30H16Br2O — CID 137101997

IUPAC16,30-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
SMILESBrc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1cc(Br)c3c(oc4ccccc43)c1-2
InChIInChI=1S/C30H16Br2O/c31-17-13-14-22-24(15-17)20-9-3-1-7-18(20)19-8-2-4-10-21(19)25-16-26(32)29-23-11-5-6-12-27(23)33-30(29)28(22)25/h1-16H/b19-18-,24-20-,25-21-,28-22+
InChIKeyUWVHIGVUKLMNNJ-AHUKLARCSA-N
MW552.27 g/mol
LogP10.09
Rot. Bonds

About 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

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 (PubChem CID 137101997) has the molecular formula C30H16Br2O and a molecular weight of 552.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,30-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
PubChem CID137101997
Molecular FormulaC30H16Br2O
Molecular Weight552.27 g/mol
Exact Mass549.96
IUPAC Name16,30-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
SMILESBrc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1cc(Br)c3c(oc4ccccc43)c1-2
InChIInChI=1S/C30H16Br2O/c31-17-13-14-22-24(15-17)20-9-3-1-7-18(20)19-8-2-4-10-21(19)25-16-26(32)29-23-11-5-6-12-27(23)33-30(29)28(22)25/h1-16H/b19-18-,24-20-,25-21-,28-22+
InChIKeyUWVHIGVUKLMNNJ-AHUKLARCSA-N
XLogP10.09
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.27
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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CID 122634674
6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15,17,19,21,23,25,28(36),29,31,33,37-octadecaene
CID 118655954
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
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 157381043
2-bromo-8-fluoranthen-3-yldibenzofuran
CID 129100178
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
17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate
CID 159293965
1-[3-(5-bromo-2-methylphenyl)-4-methylphenyl]dibenzofuran
CID 166923235
1-bromo-4-(4-iodophenyl)dibenzofuran
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8-bromo-[1]benzofuro[3,2-c]chromen-6-one
CID 132544838
3-bromofluoranthene;8-bromofluoranthene
CID 174507222
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)-c1ccccc1-c1ccccc1-c1cc(Br)c3c(oc4ccccc43)c1-2.
What is the InChIKey of 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?
The InChIKey is UWVHIGVUKLMNNJ-AHUKLARCSA-N. The full InChI is InChI=1S/C30H16Br2O/c31-17-13-14-22-24(15-17)20-9-3-1-7-18(20)19-8-2-4-10-21(19)25-16-26(32)29-23-11-5-6-12-27(23)33-30(29)28(22)25/h1-16H/b19-18-,24-20-,25-21-,28-22+.
What are the key properties of 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?
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 has a molecular weight of 552.27 g/mol, XLogP of 10.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137101997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).