2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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

C46H28N2O6S2 — CID 164984106

IUPAC2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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
SMILESCC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c4cc5ccccc5cc4C2=O)sc1-3
InChIInChI=1S/C46H28N2O6S2/c1-45(2)43-41(55-35(47-43)19-31-37(49)25-13-21-9-5-6-10-22(21)14-26(25)38(31)50)29-18-34-30(17-33(29)53-45)42-44(46(3,4)54-34)48-36(56-42)20-32-39(51)27-15-23-11-7-8-12-24(23)16-28(27)40(32)52/h5-20H,1-4H3
InChIKeySAYOGSNEXNKGJR-UHFFFAOYSA-N
MW768.87 g/mol
LogP10.42
Rot. Bonds2

About 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 164984106) has the molecular formula C46H28N2O6S2 and a molecular weight of 768.87 g/mol. Its IUPAC name is 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 Name2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 CID164984106
Molecular FormulaC46H28N2O6S2
Molecular Weight768.87 g/mol
Exact Mass768.14
IUPAC Name2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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
SMILESCC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c4cc5ccccc5cc4C2=O)sc1-3
InChIInChI=1S/C46H28N2O6S2/c1-45(2)43-41(55-35(47-43)19-31-37(49)25-13-21-9-5-6-10-22(21)14-26(25)38(31)50)29-18-34-30(17-33(29)53-45)42-44(46(3,4)54-34)48-36(56-42)20-32-39(51)27-15-23-11-7-8-12-24(23)16-28(27)40(32)52/h5-20H,1-4H3
InChIKeySAYOGSNEXNKGJR-UHFFFAOYSA-N
XLogP10.42
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 164984106) is 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c4cc5ccccc5cc4C2=O)sc1-3.
What is the InChIKey of 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 SAYOGSNEXNKGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O6S2/c1-45(2)43-41(55-35(47-43)19-31-37(49)25-13-21-9-5-6-10-22(21)14-26(25)38(31)50)29-18-34-30(17-33(29)53-45)42-44(46(3,4)54-34)48-36(56-42)20-32-39(51)27-15-23-11-7-8-12-24(23)16-28(27)40(32)52/h5-20H,1-4H3.
What are the key properties of 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 768.87 g/mol, XLogP of 10.42, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[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 164984106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).