bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C61H43BrN4O2 — CID 157242332

IUPACbromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
SMILESBrc1ccccc1.C.[H][2H].c1ccc(-n2c3ccccc3c3c4oc5c(ccc6[nH]c7ccccc7c65)c4ccc32)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccc5[nH]c6ccccc6c5c4oc3c12
InChIInChI=1S/C30H18N2O.C24H14N2O.C6H5Br.CH4.H2/c1-2-8-18(9-3-1)32-25-13-7-5-11-22(25)28-26(32)17-15-20-19-14-16-24-27(29(19)33-30(20)28)21-10-4-6-12-23(21)31-24;1-3-7-17-15(5-1)21-19(25-17)11-9-13-14-10-12-20-22(24(14)27-23(13)21)16-6-2-4-8-18(16)26-20;7-6-4-2-1-3-5-6;;/h1-17,31H;1-12,25-26H;1-5H;1H4;1H/i;;;;1+1
InChIKeyAVIWSLVINPTCAI-RCUQKECRSA-N
MW944.95 g/mol
LogP18.50
Rot. Bonds1

About bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 157242332) has the molecular formula C61H43BrN4O2 and a molecular weight of 944.95 g/mol. Its IUPAC name is bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Namebromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
PubChem CID157242332
Molecular FormulaC61H43BrN4O2
Molecular Weight944.95 g/mol
Exact Mass943.26
IUPAC Namebromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
SMILESBrc1ccccc1.C.[H][2H].c1ccc(-n2c3ccccc3c3c4oc5c(ccc6[nH]c7ccccc7c65)c4ccc32)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccc5[nH]c6ccccc6c5c4oc3c12
InChIInChI=1S/C30H18N2O.C24H14N2O.C6H5Br.CH4.H2/c1-2-8-18(9-3-1)32-25-13-7-5-11-22(25)28-26(32)17-15-20-19-14-16-24-27(29(19)33-30(20)28)21-10-4-6-12-23(21)31-24;1-3-7-17-15(5-1)21-19(25-17)11-9-13-14-10-12-20-22(24(14)27-23(13)21)16-6-2-4-8-18(16)26-20;7-6-4-2-1-3-5-6;;/h1-17,31H;1-12,25-26H;1-5H;1H4;1H/i;;;;1+1
InChIKeyAVIWSLVINPTCAI-RCUQKECRSA-N
XLogP18.50
TPSA78.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.95
LogP ≤ 518.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

5H-benzofuro[3,2-c]carbazole
CID 66585341
3-Methoxy-5H-benzofuro[3,2-c]carbazole
CID 166491706
4-([1]benzofuro[3,2-c]carbazol-5-yl)-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
CID 66585175
8-Fluoro-15,24-diphenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene
CID 126678120
2-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[4-(3-fluorocarbazol-9-yl)phenyl]benzonitrile
CID 129291110
3-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 129291264
2-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[4-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
CID 129291268
4-([1]Benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499858
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-[4-(4-fluorophenyl)phenyl]dibenzofuran-1-amine
CID 138716838
N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-amine
CID 138716886
N-[4-(4-fluorophenyl)phenyl]-N-[4-[9-(4-methylphenyl)carbazol-3-yl]phenyl]dibenzofuran-1-amine
CID 138716959
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-phenyldibenzofuran-1-amine
CID 138716971

Frequently Asked Questions

What is the IUPAC name of bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The IUPAC name of bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 157242332) is bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The canonical SMILES for bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is Brc1ccccc1.C.[H][2H].c1ccc(-n2c3ccccc3c3c4oc5c(ccc6[nH]c7ccccc7c65)c4ccc32)cc1.c1ccc2c(c1)[nH]c1ccc3c4ccc5[nH]c6ccccc6c5c4oc3c12.
What is the InChIKey of bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The InChIKey is AVIWSLVINPTCAI-RCUQKECRSA-N. The full InChI is InChI=1S/C30H18N2O.C24H14N2O.C6H5Br.CH4.H2/c1-2-8-18(9-3-1)32-25-13-7-5-11-22(25)28-26(32)17-15-20-19-14-16-24-27(29(19)33-30(20)28)21-10-4-6-12-23(21)31-24;1-3-7-17-15(5-1)21-19(25-17)11-9-13-14-10-12-20-22(24(14)27-23(13)21)16-6-2-4-8-18(16)26-20;7-6-4-2-1-3-5-6;;/h1-17,31H;1-12,25-26H;1-5H;1H4;1H/i;;;;1+1.
What are the key properties of bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 944.95 g/mol, XLogP of 18.50, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;deuterium monohydride;methane;15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 157242332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).