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

C37H22Br2O2S — CID 147819042

IUPAC12,18-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
SMILESOC1(c2ccccc2-c2ccccc2)c2cc(Br)c3c(oc4ccccc43)c2C2c3sc4ccccc4c3C(Br)=CC21
InChIInChI=1S/C37H22Br2O2S/c38-27-18-25-33(35-31(27)22-13-5-8-16-29(22)41-35)34-26(19-28(39)32-23-14-6-9-17-30(23)42-36(32)34)37(25,40)24-15-7-4-12-21(24)20-10-2-1-3-11-20/h1-19,26,34,40H
InChIKeyHOWJTLVVKQSVLY-UHFFFAOYSA-N
MW690.46 g/mol
LogP10.98
Rot. Bonds2

About 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

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 (PubChem CID 147819042) has the molecular formula C37H22Br2O2S and a molecular weight of 690.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,18-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
PubChem CID147819042
Molecular FormulaC37H22Br2O2S
Molecular Weight690.46 g/mol
Exact Mass687.97
IUPAC Name12,18-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
SMILESOC1(c2ccccc2-c2ccccc2)c2cc(Br)c3c(oc4ccccc43)c2C2c3sc4ccccc4c3C(Br)=CC21
InChIInChI=1S/C37H22Br2O2S/c38-27-18-25-33(35-31(27)22-13-5-8-16-29(22)41-35)34-26(19-28(39)32-23-14-6-9-17-30(23)42-36(32)34)37(25,40)24-15-7-4-12-21(24)20-10-2-1-3-11-20/h1-19,26,34,40H
InChIKeyHOWJTLVVKQSVLY-UHFFFAOYSA-N
XLogP10.98
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.46
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 157381043
4-(9,9-dimethylfluoren-2-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;1-(10-phenylanthracen-9-yl)-4-(4-phenylphenyl)dibenzothiophene
CID 167635789
5',9'-dibromospiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 122634674
20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 163707379
5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
CID 129193384
12-bromo-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 167303441
24,24-dimethyl-20-[4-(10-phenylanthracen-9-yl)phenyl]-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 130211867
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
3,3,34,34-tetramethyl-6,31-diphenyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134556813
N,N-bis(9,9-dimethylfluoren-2-yl)-6-phenylnaphtho[1,2-b][1]benzofuran-5-amine
CID 169280861

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1(c2ccccc2-c2ccccc2)c2cc(Br)c3c(oc4ccccc43)c2C2c3sc4ccccc4c3C(Br)=CC21.
What is the InChIKey of 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?
The InChIKey is HOWJTLVVKQSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22Br2O2S/c38-27-18-25-33(35-31(27)22-13-5-8-16-29(22)41-35)34-26(19-28(39)32-23-14-6-9-17-30(23)42-36(32)34)37(25,40)24-15-7-4-12-21(24)20-10-2-1-3-11-20/h1-19,26,34,40H.
What are the key properties of 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?
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 has a molecular weight of 690.46 g/mol, XLogP of 10.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147819042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).