7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene

C52H32OS — CID 163899907

IUPAC7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
SMILESC1=c2oc3c(ccc4cc5sc6ccccc6c5cc43)c2=CC(c2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c2)C1
InChIInChI=1S/C52H32OS/c1-2-11-32-26-37(21-20-31(32)10-1)51-41-17-5-3-15-39(41)50(40-16-4-6-18-42(40)51)36-13-9-12-33(27-36)34-23-25-47-45(28-34)43-24-22-35-29-49-46(30-44(35)52(43)53-47)38-14-7-8-19-48(38)54-49/h1-22,24-30,34H,23H2
InChIKeyWYNRNXZFXSXZCQ-UHFFFAOYSA-N
MW704.89 g/mol
LogP13.50
Rot. Bonds3

About 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene

7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene (PubChem CID 163899907) has the molecular formula C52H32OS and a molecular weight of 704.89 g/mol. Its IUPAC name is 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene.

Molecular Properties

Compound Name7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
PubChem CID163899907
Molecular FormulaC52H32OS
Molecular Weight704.89 g/mol
Exact Mass704.22
IUPAC Name7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
SMILESC1=c2oc3c(ccc4cc5sc6ccccc6c5cc43)c2=CC(c2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c2)C1
InChIInChI=1S/C52H32OS/c1-2-11-32-26-37(21-20-31(32)10-1)51-41-17-5-3-15-39(41)50(40-16-4-6-18-42(40)51)36-13-9-12-33(27-36)34-23-25-47-45(28-34)43-24-22-35-29-49-46(30-44(35)52(43)53-47)38-14-7-8-19-48(38)54-49/h1-22,24-30,34H,23H2
InChIKeyWYNRNXZFXSXZCQ-UHFFFAOYSA-N
XLogP13.50
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.89
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427036
3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
CID 167022735
7-phenyl-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene
CID 130212468
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
7-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,8,11,13,15,18,20,22-decaene
CID 163702754
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
18-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 152818654
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
7-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186265
5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene
CID 163559245
3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
CID 89178110
2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-7-[5-[3-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)phenyl]naphthalen-2-yl]naphtho[2,3-b][1]benzothiole
CID 134420415

Frequently Asked Questions

What is the IUPAC name of 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
The IUPAC name of 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene (CID 163899907) is 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene.
What is the SMILES notation for 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
The canonical SMILES for 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene is C1=c2oc3c(ccc4cc5sc6ccccc6c5cc43)c2=CC(c2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c2)C1.
What is the InChIKey of 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
The InChIKey is WYNRNXZFXSXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32OS/c1-2-11-32-26-37(21-20-31(32)10-1)51-41-17-5-3-15-39(41)50(40-16-4-6-18-42(40)51)36-13-9-12-33(27-36)34-23-25-47-45(28-34)43-24-22-35-29-49-46(30-44(35)52(43)53-47)38-14-7-8-19-48(38)54-49/h1-22,24-30,34H,23H2.
What are the key properties of 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene?
7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene has a molecular weight of 704.89 g/mol, XLogP of 13.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-oxa-16-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,8,11,13,15(23),17,19,21-decaene is sourced from PubChem (CID 163899907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).