2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione

C54H62N4O2Si2 — CID 158701348

IUPAC2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=CC=C2C(=O)c3cc4ccccc4cc3C2=O)N(c2c(C(C)C)cccc2C(C)C)c2nc3c([Si](C)(C)C)ccc([Si](C)(C)C)c3nc21
InChIInChI=1S/C54H62N4O2Si2/c1-31(2)37-21-17-22-38(32(3)4)49(37)57-46(28-25-41-51(59)42-29-35-19-15-16-20-36(35)30-43(42)52(41)60)58(50-39(33(5)6)23-18-24-40(50)34(7)8)54-53(57)55-47-44(61(9,10)11)26-27-45(48(47)56-54)62(12,13)14/h15-34H,1-14H3
InChIKeyIVLPVPDYYNXDNS-UHFFFAOYSA-N
MW855.29 g/mol
LogP13.50
Rot. Bonds9

About 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione

2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 158701348) has the molecular formula C54H62N4O2Si2 and a molecular weight of 855.29 g/mol. Its IUPAC name is 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID158701348
Molecular FormulaC54H62N4O2Si2
Molecular Weight855.29 g/mol
Exact Mass854.44
IUPAC Name2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=CC=C2C(=O)c3cc4ccccc4cc3C2=O)N(c2c(C(C)C)cccc2C(C)C)c2nc3c([Si](C)(C)C)ccc([Si](C)(C)C)c3nc21
InChIInChI=1S/C54H62N4O2Si2/c1-31(2)37-21-17-22-38(32(3)4)49(37)57-46(28-25-41-51(59)42-29-35-19-15-16-20-36(35)30-43(42)52(41)60)58(50-39(33(5)6)23-18-24-40(50)34(7)8)54-53(57)55-47-44(61(9,10)11)26-27-45(48(47)56-54)62(12,13)14/h15-34H,1-14H3
InChIKeyIVLPVPDYYNXDNS-UHFFFAOYSA-N
XLogP13.50
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.29
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione (CID 158701348) is 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=CC=C2C(=O)c3cc4ccccc4cc3C2=O)N(c2c(C(C)C)cccc2C(C)C)c2nc3c([Si](C)(C)C)ccc([Si](C)(C)C)c3nc21.
What is the InChIKey of 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is IVLPVPDYYNXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N4O2Si2/c1-31(2)37-21-17-22-38(32(3)4)49(37)57-46(28-25-41-51(59)42-29-35-19-15-16-20-36(35)30-43(42)52(41)60)58(50-39(33(5)6)23-18-24-40(50)34(7)8)54-53(57)55-47-44(61(9,10)11)26-27-45(48(47)56-54)62(12,13)14/h15-34H,1-14H3.
What are the key properties of 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 855.29 g/mol, XLogP of 13.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-5,8-bis(trimethylsilyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 158701348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).