2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole

C46H37NO — CID 59413426

IUPAC2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4ccccc4o3)cc1C2(C)C
InChIInChI=1S/C46H37NO/c1-44(2)35-20-27(26-12-8-7-9-13-26)16-18-29(35)31-22-39-33(24-37(31)44)34-25-38-32(23-40(34)46(39,5)6)30-19-17-28(21-36(30)45(38,3)4)43-47-41-14-10-11-15-42(41)48-43/h7-25H,1-6H3
InChIKeyHGHHAUNKJIJGLV-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.08
Rot. Bonds2

About 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole

2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole (PubChem CID 59413426) has the molecular formula C46H37NO and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
PubChem CID59413426
Molecular FormulaC46H37NO
Molecular Weight619.81 g/mol
Exact Mass619.29
IUPAC Name2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4ccccc4o3)cc1C2(C)C
InChIInChI=1S/C46H37NO/c1-44(2)35-20-27(26-12-8-7-9-13-26)16-18-29(35)31-22-39-33(24-37(31)44)34-25-38-32(23-40(34)46(39,5)6)30-19-17-28(21-36(30)45(38,3)4)43-47-41-14-10-11-15-42(41)48-43/h7-25H,1-6H3
InChIKeyHGHHAUNKJIJGLV-UHFFFAOYSA-N
XLogP12.08
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole with MolForge

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Related Compounds

2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803850
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
CID 70830039
N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473483
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-N,7-N-bis[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473375
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803936
7-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 155473486
2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803886
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole
CID 58411999

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole?
The IUPAC name of 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole (CID 59413426) is 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole is CC1(C)c2cc(-c3ccccc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3nc4ccccc4o3)cc1C2(C)C.
What is the InChIKey of 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole?
The InChIKey is HGHHAUNKJIJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37NO/c1-44(2)35-20-27(26-12-8-7-9-13-26)16-18-29(35)31-22-39-33(24-37(31)44)34-25-38-32(23-40(34)46(39,5)6)30-19-17-28(21-36(30)45(38,3)4)43-47-41-14-10-11-15-42(41)48-43/h7-25H,1-6H3.
What are the key properties of 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole?
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole has a molecular weight of 619.81 g/mol, XLogP of 12.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole is sourced from PubChem (CID 59413426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).