5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

C48H28O — CID 149025857

IUPAC5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESc1ccc2c(c1)cc(-c1ccc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)c3ccccc13)c1ccccc12
InChIInChI=1S/C48H28O/c1-2-12-31-29(11-1)25-42(36-16-6-4-13-33(31)36)39-24-23-32(34-14-3-5-15-35(34)39)30-21-22-40-43(26-30)37-17-7-8-18-38(37)44-27-46-41-19-9-10-20-47(41)49-48(46)28-45(40)44/h1-28H
InChIKeyQEJRQVMSJDBRQR-UHFFFAOYSA-N
MW620.75 g/mol
LogP13.84
Rot. Bonds2

About 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 149025857) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID149025857
Molecular FormulaC48H28O
Molecular Weight620.75 g/mol
Exact Mass620.21
IUPAC Name5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESc1ccc2c(c1)cc(-c1ccc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)c3ccccc13)c1ccccc12
InChIInChI=1S/C48H28O/c1-2-12-31-29(11-1)25-42(36-16-6-4-13-33(31)36)39-24-23-32(34-14-3-5-15-35(34)39)30-21-22-40-43(26-30)37-17-7-8-18-38(37)44-27-46-41-19-9-10-20-47(41)49-48(46)28-45(40)44/h1-28H
InChIKeyQEJRQVMSJDBRQR-UHFFFAOYSA-N
XLogP13.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 123605957
5-[6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyren-1-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
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2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 123660070
3-[4-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran
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3-naphthalen-2-yl-7-[6-(4-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(5-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[7-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran
CID 161351984
2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
19-[10-(10-dibenzofuran-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154595920
21-phenanthren-9-yl-14-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 130208112
18-(4-anthracen-9-ylnaphthalen-1-yl)-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130213555
N,N-dinaphthalen-2-yl-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)pyren-1-amine
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21-[4-(6-phenanthren-2-ylnaphthalen-2-yl)phenyl]-14-oxaheptacyclo[15.12.0.03,15.04,13.06,11.018,23.024,29]nonacosa-1,3(15),4,6,8,10,12,16,18(23),19,21,24,26,28-tetradecaene
CID 164721197

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (CID 149025857) is 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is c1ccc2c(c1)cc(-c1ccc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)c3ccccc13)c1ccccc12.
What is the InChIKey of 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is QEJRQVMSJDBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-2-12-31-29(11-1)25-42(36-16-6-4-13-33(31)36)39-24-23-32(34-14-3-5-15-35(34)39)30-21-22-40-43(26-30)37-17-7-8-18-38(37)44-27-46-41-19-9-10-20-47(41)49-48(46)28-45(40)44/h1-28H.
What are the key properties of 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 620.75 g/mol, XLogP of 13.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenanthren-9-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 149025857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).