2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole

C32H22N2O — CID 122464499

IUPAC2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccc3ccccc3c2-c2ccc3c4ccccc4n(-c4nc5ccccc5o4)c3c21
InChIInChI=1S/C32H22N2O/c1-32(2)24-18-15-19-9-3-4-10-20(19)28(24)23-17-16-22-21-11-5-7-13-26(21)34(30(22)29(23)32)31-33-25-12-6-8-14-27(25)35-31/h3-18H,1-2H3
InChIKeyBGGSIVHIWVOMFV-UHFFFAOYSA-N
MW450.54 g/mol
LogP8.38
Rot. Bonds1

About 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole

2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole (PubChem CID 122464499) has the molecular formula C32H22N2O and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole
PubChem CID122464499
Molecular FormulaC32H22N2O
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole
SMILESCC1(C)c2ccc3ccccc3c2-c2ccc3c4ccccc4n(-c4nc5ccccc5o4)c3c21
InChIInChI=1S/C32H22N2O/c1-32(2)24-18-15-19-9-3-4-10-20(19)28(24)23-17-16-22-21-11-5-7-13-26(21)34(30(22)29(23)32)31-33-25-12-6-8-14-27(25)35-31/h3-18H,1-2H3
InChIKeyBGGSIVHIWVOMFV-UHFFFAOYSA-N
XLogP8.38
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole with MolForge

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Related Compounds

12,12-dimethyl-15-(1-phenylbenzimidazol-2-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122464575
12,12-dimethyl-15-pyridin-2-yl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122464128
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1,3-benzoxazole
CID 118502310
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-7,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 122524092
1-[10-(7,7-dimethylbenzo[g]fluoren-8-yl)anthracen-9-yl]dibenzofuran
CID 122425655
25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane
CID 90810570
3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
CID 118602146
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3-benzothiazole;2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3-benzoxazole;6-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1,3-benzoxazole;12,12-dimethyl-11-(1-methylbenzimidazol-2-yl)indeno[2,1-a]carbazole;12,12-dimethyl-11-phenanthren-2-ylindeno[2,1-a]carbazole;12,12-dimethyl-11-phenanthren-9-ylindeno[2,1-a]carbazole
CID 159726448
16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene
CID 163452696
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803934
2-[3-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]carbazol-9-yl]-1,3-benzoxazole
CID 177074713
2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803892

Frequently Asked Questions

What is the IUPAC name of 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole?
The IUPAC name of 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole (CID 122464499) is 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole is CC1(C)c2ccc3ccccc3c2-c2ccc3c4ccccc4n(-c4nc5ccccc5o4)c3c21.
What is the InChIKey of 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole?
The InChIKey is BGGSIVHIWVOMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O/c1-32(2)24-18-15-19-9-3-4-10-20(19)28(24)23-17-16-22-21-11-5-7-13-26(21)34(30(22)29(23)32)31-33-25-12-6-8-14-27(25)35-31/h3-18H,1-2H3.
What are the key properties of 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole?
2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole has a molecular weight of 450.54 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12-dimethyl-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)-1,3-benzoxazole is sourced from PubChem (CID 122464499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).