8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole

C31H20S — CID 139338722

IUPAC8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole
SMILESc1ccc2c(c1)ccc1cc(Cc3cccc4c3sc3ccc5ccccc5c34)ccc12
InChIInChI=1S/C31H20S/c1-3-9-25-21(6-1)13-14-23-18-20(12-16-26(23)25)19-24-8-5-11-28-30-27-10-4-2-7-22(27)15-17-29(30)32-31(24)28/h1-18H,19H2
InChIKeyUDZSPJPSUNQYPN-UHFFFAOYSA-N
MW424.57 g/mol
LogP9.10
Rot. Bonds2

About 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole

8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole (PubChem CID 139338722) has the molecular formula C31H20S and a molecular weight of 424.57 g/mol. Its IUPAC name is 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole
PubChem CID139338722
Molecular FormulaC31H20S
Molecular Weight424.57 g/mol
Exact Mass424.13
IUPAC Name8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole
SMILESc1ccc2c(c1)ccc1cc(Cc3cccc4c3sc3ccc5ccccc5c34)ccc12
InChIInChI=1S/C31H20S/c1-3-9-25-21(6-1)13-14-23-18-20(12-16-26(23)25)19-24-8-5-11-28-30-27-10-4-2-7-22(27)15-17-29(30)32-31(24)28/h1-18H,19H2
InChIKeyUDZSPJPSUNQYPN-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
naphtho[2,1-b][1]benzothiole-8,9-diamine
CID 138493784
3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran
CID 170276111
8-[10-(2-phenylphenanthren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 139506386
1,5-dibenzylnaphthalene;2,6-dibenzylnaphthalene
CID 123254467
CID 158144962
CID 158144962
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
1-benzyl-8-naphthalen-1-yldibenzothiophene
CID 142353008
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene
CID 122694661

Frequently Asked Questions

What is the IUPAC name of 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole?
The IUPAC name of 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole (CID 139338722) is 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole is c1ccc2c(c1)ccc1cc(Cc3cccc4c3sc3ccc5ccccc5c34)ccc12.
What is the InChIKey of 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole?
The InChIKey is UDZSPJPSUNQYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20S/c1-3-9-25-21(6-1)13-14-23-18-20(12-16-26(23)25)19-24-8-5-11-28-30-27-10-4-2-7-22(27)15-17-29(30)32-31(24)28/h1-18H,19H2.
What are the key properties of 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole?
8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole has a molecular weight of 424.57 g/mol, XLogP of 9.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 139338722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).