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

C40H24S — CID 122415548

IUPAC3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5c(ccc6sc7ccccc7c65)c4)c4ccccc34)ccc2c1
InChIInChI=1S/C40H24S/c1-2-10-26-23-28(18-17-25(26)9-1)38-31-11-3-5-13-33(31)39(34-14-6-4-12-32(34)38)29-19-21-30-27(24-29)20-22-37-40(30)35-15-7-8-16-36(35)41-37/h1-24H
InChIKeyVMZILCXUTUXKIA-UHFFFAOYSA-N
MW536.70 g/mol
LogP12.00
Rot. Bonds2

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

3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole (PubChem CID 122415548) has the molecular formula C40H24S and a molecular weight of 536.70 g/mol. Its IUPAC name is 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
PubChem CID122415548
Molecular FormulaC40H24S
Molecular Weight536.70 g/mol
Exact Mass536.16
IUPAC Name3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5c(ccc6sc7ccccc7c65)c4)c4ccccc34)ccc2c1
InChIInChI=1S/C40H24S/c1-2-10-26-23-28(18-17-25(26)9-1)38-31-11-3-5-13-33(31)39(34-14-6-4-12-32(34)38)29-19-21-30-27(24-29)20-22-37-40(30)35-15-7-8-16-36(35)41-37/h1-24H
InChIKeyVMZILCXUTUXKIA-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-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-nonaene
CID 122426398
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190927
16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186309
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
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190907
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130190952
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
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-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-nonaene
CID 122427490
18-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186419
18-(10-naphthalen-1-ylanthracen-9-yl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163504489

Frequently Asked Questions

What is the IUPAC name of 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole (CID 122415548) is 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole is c1ccc2cc(-c3c4ccccc4c(-c4ccc5c(ccc6sc7ccccc7c65)c4)c4ccccc34)ccc2c1.
What is the InChIKey of 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole?
The InChIKey is VMZILCXUTUXKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-10-26-23-28(18-17-25(26)9-1)38-31-11-3-5-13-33(31)39(34-14-6-4-12-32(34)38)29-19-21-30-27(24-29)20-22-37-40(30)35-15-7-8-16-36(35)41-37/h1-24H.
What are the key properties of 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole?
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole has a molecular weight of 536.70 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 122415548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).