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

C52H33NO — CID 58411924

IUPAC2-[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
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21
InChIInChI=1S/C52H33NO/c1-52(2)44-19-8-7-14-34(44)41-28-42-43(29-45(41)52)50(40-27-26-39-33-13-4-3-12-32(33)35-17-11-18-38(40)49(35)39)37-16-6-5-15-36(37)48(42)30-22-24-31(25-23-30)51-53-46-20-9-10-21-47(46)54-51/h3-29H,1-2H3
InChIKeyVXBHWYUNWSTZBX-UHFFFAOYSA-N
MW687.84 g/mol
LogP14.24
Rot. Bonds3

About 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

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 (PubChem CID 58411924) has the molecular formula C52H33NO and a molecular weight of 687.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58411924
Molecular FormulaC52H33NO
Molecular Weight687.84 g/mol
Exact Mass687.26
IUPAC Name2-[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
SMILESCC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21
InChIInChI=1S/C52H33NO/c1-52(2)44-19-8-7-14-34(44)41-28-42-43(29-45(41)52)50(40-27-26-39-33-13-4-3-12-32(33)35-17-11-18-38(40)49(35)39)37-16-6-5-15-36(37)48(42)30-22-24-31(25-23-30)51-53-46-20-9-10-21-47(46)54-51/h3-29H,1-2H3
InChIKeyVXBHWYUNWSTZBX-UHFFFAOYSA-N
XLogP14.24
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[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
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
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
21-(7,10-diphenylfluoranthen-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 58175421
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
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-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
CID 164803943

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21.
What is the InChIKey of 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?
The InChIKey is VXBHWYUNWSTZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NO/c1-52(2)44-19-8-7-14-34(44)41-28-42-43(29-45(41)52)50(40-27-26-39-33-13-4-3-12-32(33)35-17-11-18-38(40)49(35)39)37-16-6-5-15-36(37)48(42)30-22-24-31(25-23-30)51-53-46-20-9-10-21-47(46)54-51/h3-29H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 687.84 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58411924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).