2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole

C62H37NO — CID 58411957

IUPAC2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3nc4ccccc4o3)ccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21
InChIInChI=1S/C62H37NO/c1-62(2)53-31-34(61-63-55-23-9-10-24-56(55)64-61)25-26-39(53)50-32-51-52(33-54(50)62)60(49-30-28-47-38-16-6-4-14-36(38)41-20-12-22-45(49)58(41)47)43-18-8-7-17-42(43)59(51)48-29-27-46-37-15-5-3-13-35(37)40-19-11-21-44(48)57(40)46/h3-33H,1-2H3
InChIKeyMPXUJBDTCIRNRN-UHFFFAOYSA-N
MW811.98 g/mol
LogP17.04
Rot. Bonds3

About 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole

2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole (PubChem CID 58411957) has the molecular formula C62H37NO and a molecular weight of 811.98 g/mol. Its IUPAC name is 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole
PubChem CID58411957
Molecular FormulaC62H37NO
Molecular Weight811.98 g/mol
Exact Mass811.29
IUPAC Name2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3nc4ccccc4o3)ccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21
InChIInChI=1S/C62H37NO/c1-62(2)53-31-34(61-63-55-23-9-10-24-56(55)64-61)25-26-39(53)50-32-51-52(33-54(50)62)60(49-30-28-47-38-16-6-4-14-36(38)41-20-12-22-45(49)58(41)47)43-18-8-7-17-42(43)59(51)48-29-27-46-37-15-5-3-13-35(37)40-19-11-21-44(48)57(40)46/h3-33H,1-2H3
InChIKeyMPXUJBDTCIRNRN-UHFFFAOYSA-N
XLogP17.04
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.98
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-(14-fluoranthen-3-yl-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-1,3-benzoxazole
CID 58411924
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
2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzoxazole
CID 58411964
2-[14-(1,3-benzoxazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
CID 58411806
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
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
21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175326
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
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175506
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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
CID 70830039

Frequently Asked Questions

What is the IUPAC name of 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole?
The IUPAC name of 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole (CID 58411957) is 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole.
What is the SMILES notation for 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole?
The canonical SMILES for 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole is CC1(C)c2cc(-c3nc4ccccc4o3)ccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21.
What is the InChIKey of 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole?
The InChIKey is MPXUJBDTCIRNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37NO/c1-62(2)53-31-34(61-63-55-23-9-10-24-56(55)64-61)25-26-39(53)50-32-51-52(33-54(50)62)60(49-30-28-47-38-16-6-4-14-36(38)41-20-12-22-45(49)58(41)47)43-18-8-7-17-42(43)59(51)48-29-27-46-37-15-5-3-13-35(37)40-19-11-21-44(48)57(40)46/h3-33H,1-2H3.
What are the key properties of 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole?
2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole has a molecular weight of 811.98 g/mol, XLogP of 17.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-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]-1,3-benzoxazole is sourced from PubChem (CID 58411957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).