(5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]

C46H30N4 — CID 139041772

IUPAC(5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]
SMILESC1=Cc2ccccc2[C@@]2(C1=C1N=C(c3ccccc3)C(c3ccccc3)=N1)c1ccccc1-c1nc(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C46H30N4/c1-5-18-32(19-6-1)40-41(33-20-7-2-8-21-33)48-44(47-40)39-30-29-31-17-13-15-27-37(31)46(39)38-28-16-14-26-36(38)45-49-42(34-22-9-3-10-23-34)43(50(45)46)35-24-11-4-12-25-35/h1-30H/t46-/m0/s1
InChIKeySGVVIOSZASZKOQ-DXQCBLCSSA-N
MW638.77 g/mol
LogP10.22
Rot. Bonds4

About (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]

(5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene] (PubChem CID 139041772) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene].

Molecular Properties

Compound Name(5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]
PubChem CID139041772
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name(5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]
SMILESC1=Cc2ccccc2[C@@]2(C1=C1N=C(c3ccccc3)C(c3ccccc3)=N1)c1ccccc1-c1nc(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C46H30N4/c1-5-18-32(19-6-1)40-41(33-20-7-2-8-21-33)48-44(47-40)39-30-29-31-17-13-15-27-37(31)46(39)38-28-16-14-26-36(38)45-49-42(34-22-9-3-10-23-34)43(50(45)46)35-24-11-4-12-25-35/h1-30H/t46-/m0/s1
InChIKeySGVVIOSZASZKOQ-DXQCBLCSSA-N
XLogP10.22
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]?
The IUPAC name of (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene] (CID 139041772) is (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene].
What is the SMILES notation for (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]?
The canonical SMILES for (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene] is C1=Cc2ccccc2[C@@]2(C1=C1N=C(c3ccccc3)C(c3ccccc3)=N1)c1ccccc1-c1nc(-c3ccccc3)c(-c3ccccc3)n12.
What is the InChIKey of (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]?
The InChIKey is SGVVIOSZASZKOQ-DXQCBLCSSA-N. The full InChI is InChI=1S/C46H30N4/c1-5-18-32(19-6-1)40-41(33-20-7-2-8-21-33)48-44(47-40)39-30-29-31-17-13-15-27-37(31)46(39)38-28-16-14-26-36(38)45-49-42(34-22-9-3-10-23-34)43(50(45)46)35-24-11-4-12-25-35/h1-30H/t46-/m0/s1.
What are the key properties of (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene]?
(5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene] has a molecular weight of 638.77 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2'-(4,5-diphenylimidazol-2-ylidene)-2,3-diphenylspiro[imidazo[2,1-a]isoindole-5,1'-naphthalene] is sourced from PubChem (CID 139041772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).