2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione

C89H53N5O6S3 — CID 138701815

IUPAC2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccc(Cc4ccc5ccnc(N(c6cccc(-c7ccc8c(N(c9ccccn9)c9ccc(C=C%10C(=O)c%11ccccc%11C%10=O)s9)cccc8c7)c6)c6ccc(C=C7C(=O)c8ccccc8C7=O)s6)c5c4)cc3)c3cccc4ccccc34)s2)C(=O)c2ccccc21
InChIInChI=1S/C89H53N5O6S3/c95-83-67-20-3-4-21-68(67)84(96)74(83)50-62-36-40-80(101-62)92(77-26-12-15-55-14-1-2-19-65(55)77)60-34-30-53(31-35-60)46-54-29-32-56-43-45-91-89(73(56)47-54)93(81-41-37-63(102-81)51-75-85(97)69-22-5-6-23-70(69)86(75)98)61-18-11-16-57(49-61)58-33-39-66-59(48-58)17-13-27-78(66)94(79-28-9-10-44-90-79)82-42-38-64(103-82)52-76-87(99)71-24-7-8-25-72(71)88(76)100/h1-45,47-52H,46H2
InChIKeyCCXMLTWMQRDURH-UHFFFAOYSA-N
MW1384.63 g/mol
LogP22.18
Rot. Bonds15

About 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 138701815) has the molecular formula C89H53N5O6S3 and a molecular weight of 1384.63 g/mol. Its IUPAC name is 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID138701815
Molecular FormulaC89H53N5O6S3
Molecular Weight1384.63 g/mol
Exact Mass1383.32
IUPAC Name2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccc(Cc4ccc5ccnc(N(c6cccc(-c7ccc8c(N(c9ccccn9)c9ccc(C=C%10C(=O)c%11ccccc%11C%10=O)s9)cccc8c7)c6)c6ccc(C=C7C(=O)c8ccccc8C7=O)s6)c5c4)cc3)c3cccc4ccccc34)s2)C(=O)c2ccccc21
InChIInChI=1S/C89H53N5O6S3/c95-83-67-20-3-4-21-68(67)84(96)74(83)50-62-36-40-80(101-62)92(77-26-12-15-55-14-1-2-19-65(55)77)60-34-30-53(31-35-60)46-54-29-32-56-43-45-91-89(73(56)47-54)93(81-41-37-63(102-81)51-75-85(97)69-22-5-6-23-70(69)86(75)98)61-18-11-16-57(49-61)58-33-39-66-59(48-58)17-13-27-78(66)94(79-28-9-10-44-90-79)82-42-38-64(103-82)52-76-87(99)71-24-7-8-25-72(71)88(76)100/h1-45,47-52H,46H2
InChIKeyCCXMLTWMQRDURH-UHFFFAOYSA-N
XLogP22.18
TPSA137.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.63
LogP ≤ 522.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione (CID 138701815) is 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccc(Cc4ccc5ccnc(N(c6cccc(-c7ccc8c(N(c9ccccn9)c9ccc(C=C%10C(=O)c%11ccccc%11C%10=O)s9)cccc8c7)c6)c6ccc(C=C7C(=O)c8ccccc8C7=O)s6)c5c4)cc3)c3cccc4ccccc34)s2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is CCXMLTWMQRDURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H53N5O6S3/c95-83-67-20-3-4-21-68(67)84(96)74(83)50-62-36-40-80(101-62)92(77-26-12-15-55-14-1-2-19-65(55)77)60-34-30-53(31-35-60)46-54-29-32-56-43-45-91-89(73(56)47-54)93(81-41-37-63(102-81)51-75-85(97)69-22-5-6-23-70(69)86(75)98)61-18-11-16-57(49-61)58-33-39-66-59(48-58)17-13-27-78(66)94(79-28-9-10-44-90-79)82-42-38-64(103-82)52-76-87(99)71-24-7-8-25-72(71)88(76)100/h1-45,47-52H,46H2.
What are the key properties of 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 1384.63 g/mol, XLogP of 22.18, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[[1-[N-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-3-[5-[[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-pyridin-2-ylamino]naphthalen-2-yl]anilino]isoquinolin-7-yl]methyl]-N-naphthalen-1-ylanilino]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138701815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).