(16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]

C54H40N4O4 — CID 139121870

IUPAC(16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]
SMILESCOc1ccc(C2=NC(=C3C=Cc4ccccc4[C@]34c3c(ccc5ccccc35)-c3nc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)n34)N=C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H40N4O4/c1-59-39-23-13-35(14-24-39)48-49(36-15-25-40(60-2)26-16-36)56-52(55-48)46-32-22-34-10-6-8-12-45(34)54(46)47-43-11-7-5-9-33(43)21-31-44(47)53-57-50(37-17-27-41(61-3)28-18-37)51(58(53)54)38-19-29-42(62-4)30-20-38/h5-32H,1-4H3/t54-/m1/s1
InChIKeyLQTURXARISRVDE-AXAMJWTMSA-N
MW808.94 g/mol
LogP11.41
Rot. Bonds8

About (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]

(16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene] (PubChem CID 139121870) has the molecular formula C54H40N4O4 and a molecular weight of 808.94 g/mol. Its IUPAC name is (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene].

Molecular Properties

Compound Name(16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]
PubChem CID139121870
Molecular FormulaC54H40N4O4
Molecular Weight808.94 g/mol
Exact Mass808.30
IUPAC Name(16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]
SMILESCOc1ccc(C2=NC(=C3C=Cc4ccccc4[C@]34c3c(ccc5ccccc35)-c3nc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)n34)N=C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C54H40N4O4/c1-59-39-23-13-35(14-24-39)48-49(36-15-25-40(60-2)26-16-36)56-52(55-48)46-32-22-34-10-6-8-12-45(34)54(46)47-43-11-7-5-9-33(43)21-31-44(47)53-57-50(37-17-27-41(61-3)28-18-37)51(58(53)54)38-19-29-42(62-4)30-20-38/h5-32H,1-4H3/t54-/m1/s1
InChIKeyLQTURXARISRVDE-AXAMJWTMSA-N
XLogP11.41
TPSA79.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]?
The IUPAC name of (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene] (CID 139121870) is (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene].
What is the SMILES notation for (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]?
The canonical SMILES for (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene] is COc1ccc(C2=NC(=C3C=Cc4ccccc4[C@]34c3c(ccc5ccccc35)-c3nc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)n34)N=C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]?
The InChIKey is LQTURXARISRVDE-AXAMJWTMSA-N. The full InChI is InChI=1S/C54H40N4O4/c1-59-39-23-13-35(14-24-39)48-49(36-15-25-40(60-2)26-16-36)56-52(55-48)46-32-22-34-10-6-8-12-45(34)54(46)47-43-11-7-5-9-33(43)21-31-44(47)53-57-50(37-17-27-41(61-3)28-18-37)51(58(53)54)38-19-29-42(62-4)30-20-38/h5-32H,1-4H3/t54-/m1/s1.
What are the key properties of (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]?
(16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene] has a molecular weight of 808.94 g/mol, XLogP of 11.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene] is sourced from PubChem (CID 139121870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).