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

C37H21BrO2 — CID 138569699

IUPAC12-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
SMILESBrc1cc2c(c3c1oc1ccccc13)-c1c(ccc3c1oc1ccccc13)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H21BrO2/c38-29-21-28-33(32-26-16-8-10-18-31(26)40-36(29)32)34-27(20-19-25-24-15-7-9-17-30(24)39-35(25)34)37(28,22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-21H
InChIKeyRNJXJIKJAVLJAP-UHFFFAOYSA-N
MW577.48 g/mol
LogP10.61
Rot. Bonds2

About 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

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 (PubChem CID 138569699) has the molecular formula C37H21BrO2 and a molecular weight of 577.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID138569699
Molecular FormulaC37H21BrO2
Molecular Weight577.48 g/mol
Exact Mass576.07
IUPAC Name12-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
SMILESBrc1cc2c(c3c1oc1ccccc13)-c1c(ccc3c1oc1ccccc13)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H21BrO2/c38-29-21-28-33(32-26-16-8-10-18-31(26)40-36(29)32)34-27(20-19-25-24-15-7-9-17-30(24)39-35(25)34)37(28,22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-21H
InChIKeyRNJXJIKJAVLJAP-UHFFFAOYSA-N
XLogP10.61
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 121477118
2-(15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-4,6-diphenyl-1,3,5-triazine
CID 140939335
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
2-[4-(14,14-diphenyl-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-11-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140939385
2-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-10-yl)-4,6-diphenyl-1,3,5-triazine
CID 118552995
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 157381043
N-(2-methylphenyl)-15,15-diphenyl-N-(6-phenylnaphthalen-2-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine
CID 129130346
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
5',9'-dibromospiro[fluoreno[4,3-b][1]benzofuran-7,7'-fluoreno[4,3-b][1]benzothiole]
CID 129193384
12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
CID 162712140
12-N,18-N-bis(2,5-dimethylphenyl)-12-N,18-N,15,15-tetraphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 146526608
4-(7-dibenzofuran-4-yl-9,9-diphenylfluoren-2-yl)dibenzofuran
CID 135131477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cc2c(c3c1oc1ccccc13)-c1c(ccc3c1oc1ccccc13)C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RNJXJIKJAVLJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21BrO2/c38-29-21-28-33(32-26-16-8-10-18-31(26)40-36(29)32)34-27(20-19-25-24-15-7-9-17-30(24)39-35(25)34)37(28,22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-21H.
What are the key properties of 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?
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 has a molecular weight of 577.48 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138569699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).