10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene

C50H28OS — CID 164741505

IUPAC10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
SMILESc1ccc2cc3cc(-c4ccc5sc6ccc(-c7ccc8c(c7)c7ccccc7c7ccc9c%10ccccc%10oc9c78)cc6c5c4)ccc3cc2c1
InChIInChI=1S/C50H28OS/c1-2-8-30-24-36-25-31(13-14-32(36)23-29(30)7-1)34-16-21-47-44(27-34)45-28-35(17-22-48(45)52-47)33-15-18-41-43(26-33)38-10-4-3-9-37(38)40-19-20-42-39-11-5-6-12-46(39)51-50(42)49(40)41/h1-28H
InChIKeyPENSDEOSYKJZQN-UHFFFAOYSA-N
MW676.84 g/mol
LogP15.05
Rot. Bonds2

About 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene

10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene (PubChem CID 164741505) has the molecular formula C50H28OS and a molecular weight of 676.84 g/mol. Its IUPAC name is 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene.

Molecular Properties

Compound Name10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
PubChem CID164741505
Molecular FormulaC50H28OS
Molecular Weight676.84 g/mol
Exact Mass676.19
IUPAC Name10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
SMILESc1ccc2cc3cc(-c4ccc5sc6ccc(-c7ccc8c(c7)c7ccccc7c7ccc9c%10ccccc%10oc9c78)cc6c5c4)ccc3cc2c1
InChIInChI=1S/C50H28OS/c1-2-8-30-24-36-25-31(13-14-32(36)23-29(30)7-1)34-16-21-47-44(27-34)45-28-35(17-22-48(45)52-47)33-15-18-41-43(26-33)38-10-4-3-9-37(38)40-19-20-42-39-11-5-6-12-46(39)51-50(42)49(40)41/h1-28H
InChIKeyPENSDEOSYKJZQN-UHFFFAOYSA-N
XLogP15.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-(8-naphthalen-1-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 164741566
10-[10-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]anthracen-9-yl]-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
CID 153472139
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
19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
CID 130185559
6-(3-dibenzofuran-4-yl-5-triphenylen-2-ylphenyl)-3-[7-(4-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]dibenzofuran
CID 155257383
17-(10-dibenzofuran-4-ylanthracen-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;17-[10-(4-naphthalen-2-ylphenyl)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;17-(10-triphenylen-2-ylanthracen-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 159474984
3-dibenzofuran-3-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzofuran-4-amine
CID 171435238
7-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 142487804
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-3-oxa-24-thiahexacyclo[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 130185814
N-(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline
CID 168767541
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 171435290

Frequently Asked Questions

What is the IUPAC name of 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
The IUPAC name of 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene (CID 164741505) is 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene.
What is the SMILES notation for 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
The canonical SMILES for 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene is c1ccc2cc3cc(-c4ccc5sc6ccc(-c7ccc8c(c7)c7ccccc7c7ccc9c%10ccccc%10oc9c78)cc6c5c4)ccc3cc2c1.
What is the InChIKey of 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
The InChIKey is PENSDEOSYKJZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28OS/c1-2-8-30-24-36-25-31(13-14-32(36)23-29(30)7-1)34-16-21-47-44(27-34)45-28-35(17-22-48(45)52-47)33-15-18-41-43(26-33)38-10-4-3-9-37(38)40-19-20-42-39-11-5-6-12-46(39)51-50(42)49(40)41/h1-28H.
What are the key properties of 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?
10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene has a molecular weight of 676.84 g/mol, XLogP of 15.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(8-anthracen-2-yldibenzothiophen-2-yl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 164741505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).