2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C48H30O6S2 — CID 164958162

About 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 164958162) has the molecular formula C48H30O6S2 and a molecular weight of 766.90 g/mol. Its IUPAC name is 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 164958162
• Molecular Formula: C48H30O6S2
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.15
• IUPAC Name: 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)Oc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5ccccc5cc4C2=O)cc1OC3(C)C
• InChI: InChI=1S/C48H30O6S2/c1-47(2)37-21-34-38(22-33(37)45-39(53-47)19-27(55-45)17-35-41(49)29-13-23-9-5-6-10-24(23)14-30(29)42(35)50)48(3,4)54-40-20-28(56-46(34)40)18-36-43(51)31-15-25-11-7-8-12-26(25)16-32(31)44(36)52/h5-22H,1-4H3
• InChIKey: HNOKGROVJJTFMW-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 86.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 164958162) is 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)Oc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5ccccc5cc4C2=O)cc1OC3(C)C.

What is the InChIKey of 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is HNOKGROVJJTFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O6S2/c1-47(2)37-21-34-38(22-33(37)45-39(53-47)19-27(55-45)17-35-41(49)29-13-23-9-5-6-10-24(23)14-30(29)42(35)50)48(3,4)54-40-20-28(56-46(34)40)18-36-43(51)31-15-25-11-7-8-12-26(25)16-32(31)44(36)52/h5-22H,1-4H3.

What are the key properties of 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 766.90 g/mol, XLogP of 11.63, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164958162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).