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

C70H40O — CID 155008997

IUPAC5-[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
SMILESc1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2ccc3ccc4c(-c5ccc6c(c5)c5ccccc5c5cc7c(cc65)oc5ccccc57)ccc5ccc2c3c54)c1
InChIInChI=1S/C70H40O/c1-2-13-44-36-48(25-24-41(44)12-1)68-57-21-7-5-19-55(57)67(56-20-6-8-22-58(56)68)47-15-11-14-45(37-47)49-31-26-42-29-35-60-50(32-27-43-28-34-59(49)69(42)70(43)60)46-30-33-53-61(38-46)51-16-3-4-17-52(51)62-39-64-54-18-9-10-23-65(54)71-66(64)40-63(53)62/h1-40H
InChIKeySQEXBKLYAZMMCP-UHFFFAOYSA-N
MW897.09 g/mol
LogP20.07
Rot. Bonds4

About 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

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 (PubChem CID 155008997) has the molecular formula C70H40O and a molecular weight of 897.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155008997
Molecular FormulaC70H40O
Molecular Weight897.09 g/mol
Exact Mass896.31
IUPAC Name5-[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
SMILESc1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2ccc3ccc4c(-c5ccc6c(c5)c5ccccc5c5cc7c(cc65)oc5ccccc57)ccc5ccc2c3c54)c1
InChIInChI=1S/C70H40O/c1-2-13-44-36-48(25-24-41(44)12-1)68-57-21-7-5-19-55(57)67(56-20-6-8-22-58(56)68)47-15-11-14-45(37-47)49-31-26-42-29-35-60-50(32-27-43-28-34-59(49)69(42)70(43)60)46-30-33-53-61(38-46)51-16-3-4-17-52(51)62-39-64-54-18-9-10-23-65(54)71-66(64)40-63(53)62/h1-40H
InChIKeySQEXBKLYAZMMCP-UHFFFAOYSA-N
XLogP20.07
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
CID 155008946
7,10-bis[3-(6-phenylpyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 170939838
2-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 158099931
2-[3-pyren-1-yl-2-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303206
2-(10-naphthalen-2-ylanthracen-9-yl)-8-phenanthren-1-yldibenzofuran
CID 58194464
9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 146652375
2-(9,10-dinaphthalen-2-ylanthracen-1-yl)dibenzofuran
CID 58323672
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
1-[3-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779522
9-naphthalen-2-yl-10-(6-phenanthren-3-ylnaphthalen-2-yl)anthracene;9-(3-naphthalen-1-ylphenyl)-10-(6-phenanthren-3-ylnaphthalen-2-yl)anthracene;9-(3-naphthalen-2-ylphenyl)-10-(3-phenanthren-2-ylphenyl)anthracene;9-(3-naphthalen-2-ylphenyl)-10-(4-phenanthren-2-ylphenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(3-phenanthren-2-ylphenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(4-phenanthren-2-ylphenyl)anthracene;2-[3-[10-(3-phenanthren-3-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(3-phenanthren-3-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 158302263
2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]dibenzofuran;2-[9,10-bis(4-naphthalen-2-ylphenyl)anthracen-2-yl]dibenzofuran;2-[9,10-bis(3-phenanthren-9-ylphenyl)anthracen-2-yl]dibenzofuran;2-[9,10-bis(4-phenanthren-9-ylphenyl)anthracen-2-yl]dibenzofuran
CID 162138593
7-naphthalen-2-yl-2-(10-phenylanthracen-9-yl)dibenzofuran;2-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran;7-phenyl-2-(10-phenylanthracen-9-yl)dibenzofuran
CID 164972218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 155008997) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2ccc3ccc4c(-c5ccc6c(c5)c5ccccc5c5cc7c(cc65)oc5ccccc57)ccc5ccc2c3c54)c1.
What is the InChIKey of 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?
The InChIKey is SQEXBKLYAZMMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40O/c1-2-13-44-36-48(25-24-41(44)12-1)68-57-21-7-5-19-55(57)67(56-20-6-8-22-58(56)68)47-15-11-14-45(37-47)49-31-26-42-29-35-60-50(32-27-43-28-34-59(49)69(42)70(43)60)46-30-33-53-61(38-46)51-16-3-4-17-52(51)62-39-64-54-18-9-10-23-65(54)71-66(64)40-63(53)62/h1-40H.
What are the key properties of 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?
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 has a molecular weight of 897.09 g/mol, XLogP of 20.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155008997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).