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

C74H39Br5O6 — CID 157433927

IUPAC1-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
SMILESBrc1ccccc1-c1ccccc1.O=C1c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21.OC1(c2ccccc2-c2ccccc2)c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21
InChIInChI=1S/C37H20Br2O3.C25H10Br2O3.C12H9Br/c38-27-18-26-34(36-31(27)22-13-5-8-16-29(22)42-36)33-25(19-28(39)35-32(33)23-14-6-9-17-30(23)41-35)37(26,40)24-15-7-4-12-21(24)20-10-2-1-3-11-20;26-15-9-14-22(25-19(15)11-5-1-3-7-17(11)30-25)20-13(23(14)28)10-16(27)24-21(20)12-6-2-4-8-18(12)29-24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-19,40H;1-10H;1-9H
InChIKeyBQWGOIKVRUWLKL-UHFFFAOYSA-N
MW1423.64 g/mol
LogP23.28
Rot. Bonds3

About 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

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 (PubChem CID 157433927) has the molecular formula C74H39Br5O6 and a molecular weight of 1423.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157433927
Molecular FormulaC74H39Br5O6
Molecular Weight1423.64 g/mol
Exact Mass1417.87
IUPAC Name1-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
SMILESBrc1ccccc1-c1ccccc1.O=C1c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21.OC1(c2ccccc2-c2ccccc2)c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21
InChIInChI=1S/C37H20Br2O3.C25H10Br2O3.C12H9Br/c38-27-18-26-34(36-31(27)22-13-5-8-16-29(22)42-36)33-25(19-28(39)35-32(33)23-14-6-9-17-30(23)41-35)37(26,40)24-15-7-4-12-21(24)20-10-2-1-3-11-20;26-15-9-14-22(25-19(15)11-5-1-3-7-17(11)30-25)20-13(23(14)28)10-16(27)24-21(20)12-6-2-4-8-18(12)29-24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-19,40H;1-10H;1-9H
InChIKeyBQWGOIKVRUWLKL-UHFFFAOYSA-N
XLogP23.28
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.64
LogP ≤ 523.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-bromo-2-phenylbenzene;9,15-dibromo-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-dibromo-12-(2-phenylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;methane
CID 158302770
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
1-bromo-2-phenylbenzene;5,9-dibromobenzo[c]fluoren-7-one;5,9-dibromo-7-(2-phenylphenyl)benzo[c]fluoren-7-ol;5,9-dibromospiro[benzo[c]fluorene-7,9'-fluorene];methane;prop-1-yne
CID 159840836
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
5,9-dibromo-7-(2-phenylphenyl)benzo[c]fluoren-7-ol
CID 159840837
9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine
CID 158965669
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 157381043
5',9'-dibromospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122634674
12,18-dibromo-15-(2-phenylphenyl)-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-2,5,7,9,11,13,17,19(27),20,22,24-undecaen-15-ol
CID 147819042
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
12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-15-[2-(10-ethylphenazin-5-yl)phenyl]-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;5-(2-bromophenyl)-10-ethylphenazine;12-(4-tert-butyl-N-(3-methylphenyl)anilino)-18-[N-(3-methylphenyl)-4-(2-methylpropan-2-yl)anilino]-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
CID 159601011
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccccc1-c1ccccc1.O=C1c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21.OC1(c2ccccc2-c2ccccc2)c2cc(Br)c3c(oc4ccccc43)c2-c2c1cc(Br)c1oc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is BQWGOIKVRUWLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20Br2O3.C25H10Br2O3.C12H9Br/c38-27-18-26-34(36-31(27)22-13-5-8-16-29(22)42-36)33-25(19-28(39)35-32(33)23-14-6-9-17-30(23)41-35)37(26,40)24-15-7-4-12-21(24)20-10-2-1-3-11-20;26-15-9-14-22(25-19(15)11-5-1-3-7-17(11)30-25)20-13(23(14)28)10-16(27)24-21(20)12-6-2-4-8-18(12)29-24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-19,40H;1-10H;1-9H.
What are the key properties of 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?
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 has a molecular weight of 1423.64 g/mol, XLogP of 23.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157433927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).