2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole

C68H43NO — CID 123861741

IUPAC2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole
SMILESCc1c2c(c(-c3nc4ccccc4o3)c(-c3ccccc3)c1-c1ccccc1)C(c1cccc3ccccc13)=C1C(c3ccccc3)=C(c3ccccc3)C(c3c4ccccc4cc4ccccc34)=C12
InChIInChI=1S/C68H43NO/c1-42-56(44-24-6-2-7-25-44)58(45-26-8-3-9-27-45)67(68-69-54-39-20-21-40-55(54)70-68)63-57(42)64-65(61-51-36-18-15-32-48(51)41-49-33-16-19-37-52(49)61)59(46-28-10-4-11-29-46)60(47-30-12-5-13-31-47)66(64)62(63)53-38-22-34-43-23-14-17-35-50(43)53/h2-41H,1H3
InChIKeyQGHJHPBQEUMXDO-UHFFFAOYSA-N
MW890.10 g/mol
LogP17.95
Rot. Bonds7

About 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole

2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole (PubChem CID 123861741) has the molecular formula C68H43NO and a molecular weight of 890.10 g/mol. Its IUPAC name is 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole
PubChem CID123861741
Molecular FormulaC68H43NO
Molecular Weight890.10 g/mol
Exact Mass889.33
IUPAC Name2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole
SMILESCc1c2c(c(-c3nc4ccccc4o3)c(-c3ccccc3)c1-c1ccccc1)C(c1cccc3ccccc13)=C1C(c3ccccc3)=C(c3ccccc3)C(c3c4ccccc4cc4ccccc34)=C12
InChIInChI=1S/C68H43NO/c1-42-56(44-24-6-2-7-25-44)58(45-26-8-3-9-27-45)67(68-69-54-39-20-21-40-55(54)70-68)63-57(42)64-65(61-51-36-18-15-32-48(51)41-49-33-16-19-37-52(49)61)59(46-28-10-4-11-29-46)60(47-30-12-5-13-31-47)66(64)62(63)53-38-22-34-43-23-14-17-35-50(43)53/h2-41H,1H3
InChIKeyQGHJHPBQEUMXDO-UHFFFAOYSA-N
XLogP17.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.10
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-anthracen-9-yl-1,3-benzoxazole
CID 59439667
5,8-dimethyl-1-(5-naphthalen-1-ylnaphthalen-2-yl)-4-(8-naphthalen-1-ylnaphthalen-2-yl)-2,3,6,7-tetraphenylcyclopenta[a]indene
CID 123575605
2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 159053845
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494
2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 130440894
2-[1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-1,3-benzoxazole
CID 174332815
2-phenyl-6-[5-(10-phenylanthracen-9-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 164758438
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
12-anthracen-1-yl-24-naphthalen-1-ylhexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(24),2(11),3,5,7,9,12,14(23),15,17,19,21-dodecaene
CID 123963259
2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 122578278
3-methyl-2,5-dinaphthalen-1-yl-4-phenylfuran
CID 167273811
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803934

Frequently Asked Questions

What is the IUPAC name of 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole (CID 123861741) is 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole is Cc1c2c(c(-c3nc4ccccc4o3)c(-c3ccccc3)c1-c1ccccc1)C(c1cccc3ccccc13)=C1C(c3ccccc3)=C(c3ccccc3)C(c3c4ccccc4cc4ccccc34)=C12.
What is the InChIKey of 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole?
The InChIKey is QGHJHPBQEUMXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43NO/c1-42-56(44-24-6-2-7-25-44)58(45-26-8-3-9-27-45)67(68-69-54-39-20-21-40-55(54)70-68)63-57(42)64-65(61-51-36-18-15-32-48(51)41-49-33-16-19-37-52(49)61)59(46-28-10-4-11-29-46)60(47-30-12-5-13-31-47)66(64)62(63)53-38-22-34-43-23-14-17-35-50(43)53/h2-41H,1H3.
What are the key properties of 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole?
2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole has a molecular weight of 890.10 g/mol, XLogP of 17.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-anthracen-9-yl-8-methyl-4-naphthalen-1-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 123861741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).