20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C50H30O — CID 130188605

IUPAC20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5cc6c(cc5c4)oc4c5ccccc5c5ccccc5c64)cc3)c3ccccc23)cc1
InChIInChI=1S/C50H30O/c1-2-12-32(13-3-1)47-40-17-7-9-19-42(40)48(43-20-10-8-18-41(43)47)33-24-22-31(23-25-33)34-26-27-35-29-45-46(30-36(35)28-34)51-50-44-21-11-5-15-38(44)37-14-4-6-16-39(37)49(45)50/h1-30H
InChIKeyCGCXLLSRTLKPRC-UHFFFAOYSA-N
MW646.79 g/mol
LogP14.35
Rot. Bonds3

About 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 130188605) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID130188605
Molecular FormulaC50H30O
Molecular Weight646.79 g/mol
Exact Mass646.23
IUPAC Name20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5cc6c(cc5c4)oc4c5ccccc5c5ccccc5c64)cc3)c3ccccc23)cc1
InChIInChI=1S/C50H30O/c1-2-12-32(13-3-1)47-40-17-7-9-19-42(40)48(43-20-10-8-18-41(43)47)33-24-22-31(23-25-33)34-26-27-35-29-45-46(30-36(35)28-34)51-50-44-21-11-5-15-38(44)37-14-4-6-16-39(37)49(45)50/h1-30H
InChIKeyCGCXLLSRTLKPRC-UHFFFAOYSA-N
XLogP14.35
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 514.35
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 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

4-[6-[3-[10-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]anthracen-9-yl]phenyl]naphthalen-2-yl]-18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 135218995
4-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188810
20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 130188724
17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 146606986
6-(10-naphthalen-2-ylanthracen-9-yl)-21-(10-phenylanthracen-9-yl)-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182812
17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146440204
5-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 130188759
18-[4-(10-dibenzofuran-3-ylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185542
9-phenyl-10-[4-[6-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]phenyl]anthracene
CID 59024577
9-phenyl-10-[4-[4-[6-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-2-yl]phenyl]phenyl]anthracene
CID 59024571
18-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118402724

Frequently Asked Questions

What is the IUPAC name of 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 130188605) is 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5cc6c(cc5c4)oc4c5ccccc5c5ccccc5c64)cc3)c3ccccc23)cc1.
What is the InChIKey of 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is CGCXLLSRTLKPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-12-32(13-3-1)47-40-17-7-9-19-42(40)48(43-20-10-8-18-41(43)47)33-24-22-31(23-25-33)34-26-27-35-29-45-46(30-36(35)28-34)51-50-44-21-11-5-15-38(44)37-14-4-6-16-39(37)49(45)50/h1-30H.
What are the key properties of 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-(10-phenylanthracen-9-yl)phenyl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 130188605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).