9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole

C44H26S — CID 118503725

IUPAC9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
SMILESc1ccc2c(c1)ccc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c6ccccc6ccc54)c4ccccc34)cc12
InChIInChI=1S/C44H26S/c1-3-11-32-27(9-1)17-18-29-19-20-30(25-40(29)32)42-35-13-5-7-15-37(35)43(38-16-8-6-14-36(38)42)31-22-23-34-39-24-21-28-10-2-4-12-33(28)44(39)45-41(34)26-31/h1-26H
InChIKeyYXPHUFNEZAZCGA-UHFFFAOYSA-N
MW586.76 g/mol
LogP13.15
Rot. Bonds2

About 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole

9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole (PubChem CID 118503725) has the molecular formula C44H26S and a molecular weight of 586.76 g/mol. Its IUPAC name is 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
PubChem CID118503725
Molecular FormulaC44H26S
Molecular Weight586.76 g/mol
Exact Mass586.18
IUPAC Name9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
SMILESc1ccc2c(c1)ccc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c6ccccc6ccc54)c4ccccc34)cc12
InChIInChI=1S/C44H26S/c1-3-11-32-27(9-1)17-18-29-19-20-30(25-40(29)32)42-35-13-5-7-15-37(35)43(38-16-8-6-14-36(38)42)31-22-23-34-39-24-21-28-10-2-4-12-33(28)44(39)45-41(34)26-31/h1-26H
InChIKeyYXPHUFNEZAZCGA-UHFFFAOYSA-N
XLogP13.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 513.15
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'}

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Related Compounds

9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
CID 89057674
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159959576
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
4-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130189094
2-[7-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)naphthalen-2-yl]-8-(10-phenanthren-9-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 134420416
2-naphtho[1,2-b][1]benzothiol-9-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 147699364
2-(10-phenanthren-3-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 158713118
6-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190832
5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
CID 122426213
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427494

Frequently Asked Questions

What is the IUPAC name of 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
The IUPAC name of 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole (CID 118503725) is 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole is c1ccc2c(c1)ccc1ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c6ccccc6ccc54)c4ccccc34)cc12.
What is the InChIKey of 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
The InChIKey is YXPHUFNEZAZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S/c1-3-11-32-27(9-1)17-18-29-19-20-30(25-40(29)32)42-35-13-5-7-15-37(35)43(38-16-8-6-14-36(38)42)31-22-23-34-39-24-21-28-10-2-4-12-33(28)44(39)45-41(34)26-31/h1-26H.
What are the key properties of 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole?
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole has a molecular weight of 586.76 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 118503725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).