1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole

C51H38N2O — CID 168834375

IUPAC1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole
SMILESc1ccc(-c2nc3cccc(-c4ccc5c(c4)-c4ccc6c(oc7ccc8ccccc8c76)c4C54C5CC6CC(C5)CC4C6)c3n2-c2ccccc2)cc1
InChIInChI=1S/C51H38N2O/c1-3-11-33(12-4-1)50-52-44-17-9-16-39(48(44)53(50)37-13-5-2-6-14-37)34-18-22-43-42(29-34)40-20-21-41-46-38-15-8-7-10-32(38)19-23-45(46)54-49(41)47(40)51(43)35-25-30-24-31(27-35)28-36(51)26-30/h1-23,29-31,35-36H,24-28H2
InChIKeyPRNUZJMSUGPSIO-UHFFFAOYSA-N
MW694.88 g/mol
LogP13.13
Rot. Bonds3

About 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole

1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole (PubChem CID 168834375) has the molecular formula C51H38N2O and a molecular weight of 694.88 g/mol. Its IUPAC name is 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole.

Molecular Properties

Compound Name1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole
PubChem CID168834375
Molecular FormulaC51H38N2O
Molecular Weight694.88 g/mol
Exact Mass694.30
IUPAC Name1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole
SMILESc1ccc(-c2nc3cccc(-c4ccc5c(c4)-c4ccc6c(oc7ccc8ccccc8c76)c4C54C5CC6CC(C5)CC4C6)c3n2-c2ccccc2)cc1
InChIInChI=1S/C51H38N2O/c1-3-11-33(12-4-1)50-52-44-17-9-16-39(48(44)53(50)37-13-5-2-6-14-37)34-18-22-43-42(29-34)40-20-21-41-46-38-15-8-7-10-32(38)19-23-45(46)54-49(41)47(40)51(43)35-25-30-24-31(27-35)28-36(51)26-30/h1-23,29-31,35-36H,24-28H2
InChIKeyPRNUZJMSUGPSIO-UHFFFAOYSA-N
XLogP13.13
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole with MolForge

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Related Compounds

4-naphthalen-1-yl-1-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran
CID 168803856
14-[6-(3-phenylquinoxalin-2-yl)naphthalen-2-yl]spiro[14-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene-3,2'-adamantane]
CID 164819479
N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 122424952
11-(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-ylbenzo[a]carbazole
CID 164940855
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353552
2-(4-dibenzofuran-3-yl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 156561488
2-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-phenylphenyl)phenyl]-6-spiro[adamantane-2,12'-indeno[2,1-a]oxanthrene]-9'-yl-1,3,5-triazine
CID 168834420
12-(4-carbazol-9-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12-(4-dibenzofuran-4-ylphenyl)spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane];12'-(3-naphthalen-1-ylquinoxalin-2-yl)spiro[adamantane-2,7'-indeno[1,2-a]carbazole];12-[4-(4-phenylphenyl)quinazolin-2-yl]spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]
CID 164957621
24-(4-phenanthren-9-ylphenyl)spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
CID 164819544
3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline
CID 168834551
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353697
24-[4-(4-carbazol-9-ylquinazolin-2-yl)phenyl]spiro[24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]
CID 164819473

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole?
The IUPAC name of 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole (CID 168834375) is 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole.
What is the SMILES notation for 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole?
The canonical SMILES for 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole is c1ccc(-c2nc3cccc(-c4ccc5c(c4)-c4ccc6c(oc7ccc8ccccc8c76)c4C54C5CC6CC(C5)CC4C6)c3n2-c2ccccc2)cc1.
What is the InChIKey of 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole?
The InChIKey is PRNUZJMSUGPSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2O/c1-3-11-33(12-4-1)50-52-44-17-9-16-39(48(44)53(50)37-13-5-2-6-14-37)34-18-22-43-42(29-34)40-20-21-41-46-38-15-8-7-10-32(38)19-23-45(46)54-49(41)47(40)51(43)35-25-30-24-31(27-35)28-36(51)26-30/h1-23,29-31,35-36H,24-28H2.
What are the key properties of 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole?
1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole has a molecular weight of 694.88 g/mol, XLogP of 13.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-7-spiro[12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene-15,2'-adamantane]-19-ylbenzimidazole is sourced from PubChem (CID 168834375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).