2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione

C31H24N2S3 — CID 172506343

About 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione

2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione (PubChem CID 172506343) has the molecular formula C31H24N2S3 and a molecular weight of 520.75 g/mol. Its IUPAC name is 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione.

Molecular Properties

• Compound Name: 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione
• PubChem CID: 172506343
• Molecular Formula: C31H24N2S3
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione
• SMILES: CC1(C)c2cccnc2N2c3sc(C=C4C(=S)c5ccccc5C4=S)cc3C(C)(C)c3cccc1c32
• InChI: InChI=1S/C31H24N2S3/c1-30(2)21-11-7-12-22-25(21)33(28-23(30)13-8-14-32-28)29-24(31(22,3)4)16-17(36-29)15-20-26(34)18-9-5-6-10-19(18)27(20)35/h5-16H,1-4H3
• InChIKey: PBKWXJSWRSGFRP-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 16.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione?

The IUPAC name of 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione (CID 172506343) is 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione.

What is the SMILES notation for 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione?

The canonical SMILES for 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione is CC1(C)c2cccnc2N2c3sc(C=C4C(=S)c5ccccc5C4=S)cc3C(C)(C)c3cccc1c32.

What is the InChIKey of 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione?

The InChIKey is PBKWXJSWRSGFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2S3/c1-30(2)21-11-7-12-22-25(21)33(28-23(30)13-8-14-32-28)29-24(31(22,3)4)16-17(36-29)15-20-26(34)18-9-5-6-10-19(18)27(20)35/h5-16H,1-4H3.

What are the key properties of 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione?

2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione has a molecular weight of 520.75 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dithione is sourced from PubChem (CID 172506343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).